PubChemLite - Nsc647435 (C23H28N4O2S)

Structural Information

Molecular Formula

SMILES

C/C(=N\NC(=S)N)/C(CN(C)C)C(C1=C(C2=CC=CC=C2OC1)O)C3=CC=CC=C3

InChI

InChI=1S/C23H28N4O2S/c1-15(25-26-23(24)30)18(13-27(2)3)21(16-9-5-4-6-10-16)19-14-29-20-12-8-7-11-17(20)22(19)28/h4-12,18,21,28H,13-14H2,1-3H3,(H3,24,26,30)/b25-15+

InChIKey

NDZYRJXOFCMJRG-MFKUBSTISA-N

Compound name

[(E)-[3-[(dimethylamino)methyl]-4-(4-hydroxy-2H-chromen-3-yl)-4-phenylbutan-2-ylidene]amino]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]+	425.20058	203.6
[M+Na]+	447.18252	204.3
[M-H]-	423.18602	210.7
[M+NH4]+	442.22712	211.9
[M+K]+	463.15646	201.8
[M+H-H2O]+	407.19056	193.9
[M+HCOO]-	469.19150	217.5
[M+CH3COO]-	483.20715	240.9
[M+Na-2H]-	445.16797	203.0
[M]+	424.19275	203.1
[M]-	424.19385	203.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

425.20058

203.6

[M+Na]+

447.18252

204.3

[M-H]-

423.18602

210.7

[M+NH4]+

442.22712

211.9

[M+K]+

463.15646

201.8

[M+H-H2O]+

407.19056

193.9

[M+HCOO]-

469.19150

217.5

[M+CH3COO]-

483.20715

240.9

[M+Na-2H]-

445.16797

203.0

[M]+

424.19275

203.1

[M]-

424.19385

203.1

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

Nsc647435

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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