PubChemLite - 132418-57-6 (C22H21ClN6S2)

Structural Information

Molecular Formula

SMILES

CC1=NN=C2N1C3=C(C4=C(S3)CN(CC4)C(=S)NCC=C)C(=NC2)C5=CC=CC=C5Cl

InChI

InChI=1S/C22H21ClN6S2/c1-3-9-24-22(30)28-10-8-15-17(12-28)31-21-19(15)20(14-6-4-5-7-16(14)23)25-11-18-27-26-13(2)29(18)21/h3-7H,1,8-12H2,2H3,(H,24,30)

InChIKey

DDVKLDJIMVATLW-UHFFFAOYSA-N

Compound name

9-(2-chlorophenyl)-3-methyl-N-prop-2-enyl-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene-14-carbothioamide

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]+	469.10304	210.9
[M+Na]+	491.08498	223.1
[M-H]-	467.08848	216.2
[M+NH4]+	486.12958	221.5
[M+K]+	507.05892	217.8
[M+H-H2O]+	451.09302	202.3
[M+HCOO]-	513.09396	212.6
[M+CH3COO]-	527.10961	218.4
[M+Na-2H]-	489.07043	207.5
[M]+	468.09521	214.2
[M]-	468.09631	214.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

469.10304

210.9

[M+Na]+

491.08498

223.1

[M-H]-

467.08848

216.2

[M+NH4]+

486.12958

221.5

[M+K]+

507.05892

217.8

[M+H-H2O]+

451.09302

202.3

[M+HCOO]-

513.09396

212.6

[M+CH3COO]-

527.10961

218.4

[M+Na-2H]-

489.07043

207.5

[M]+

468.09521

214.2

[M]-

468.09631

214.2

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

132418-57-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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