PubChemLite - 1-methyl-3-[(e)-1-[4-[(2-methyl-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-4-yl)amino]phenyl]ethylideneamino]thiourea (C21H24N6S2)

Structural Information

Molecular Formula

SMILES

CC1=NC(=C2C3=C(CCCC3)SC2=N1)NC4=CC=C(C=C4)/C(=N/NC(=S)NC)/C

InChI

InChI=1S/C21H24N6S2/c1-12(26-27-21(28)22-3)14-8-10-15(11-9-14)25-19-18-16-6-4-5-7-17(16)29-20(18)24-13(2)23-19/h8-11H,4-7H2,1-3H3,(H2,22,27,28)(H,23,24,25)/b26-12+

InChIKey

JFCGAWJHQKSYKF-RPPGKUMJSA-N

Compound name

1-methyl-3-[(E)-1-[4-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)amino]phenyl]ethylideneamino]thiourea

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	425.15768	191.4
[M+Na]+	447.13962	198.1
[M-H]-	423.14312	197.5
[M+NH4]+	442.18422	203.2
[M+K]+	463.11356	190.5
[M+H-H2O]+	407.14766	183.3
[M+HCOO]-	469.14860	203.1
[M+CH3COO]-	483.16425	199.6
[M+Na-2H]-	445.12507	195.1
[M]+	424.14985	192.9
[M]-	424.15095	192.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

425.15768

191.4

[M+Na]+

447.13962

198.1

[M-H]-

423.14312

197.5

[M+NH4]+

442.18422

203.2

[M+K]+

463.11356

190.5

[M+H-H2O]+

407.14766

183.3

[M+HCOO]-

469.14860

203.1

[M+CH3COO]-

483.16425

199.6

[M+Na-2H]-

445.12507

195.1

[M]+

424.14985

192.9

[M]-

424.15095

192.9

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

1-methyl-3-[(e)-1-[4-[(2-methyl-5,6,7,8-tetrahydrobenzothiopheno[2,3-d]pyrimidin-4-yl)amino]phenyl]ethylideneamino]thiourea

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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