PubChemLite - Nsc647606 (C22H21N5O3S)

Structural Information

Molecular Formula

SMILES

CC1=C(SC(=N1)NNC(=O)C)/C(=N/NC2=CC=CC=C2)/C=C/C3=CC4=C(C=C3)OCO4

InChI

InChI=1S/C22H21N5O3S/c1-14-21(31-22(23-14)27-24-15(2)28)18(26-25-17-6-4-3-5-7-17)10-8-16-9-11-19-20(12-16)30-13-29-19/h3-12,25H,13H2,1-2H3,(H,23,27)(H,24,28)/b10-8+,26-18+

InChIKey

YJIYIZVSNDWVOT-IOCMRUIQSA-N

Compound name

N'-[5-[(E)-N-anilino-C-[(E)-2-(1,3-benzodioxol-5-yl)ethenyl]carbonimidoyl]-4-methyl-1,3-thiazol-2-yl]acetohydrazide

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]+	436.14378	203.2
[M+Na]+	458.12572	208.2
[M-H]-	434.12922	215.5
[M+NH4]+	453.17032	213.0
[M+K]+	474.09966	205.4
[M+H-H2O]+	418.13376	194.9
[M+HCOO]-	480.13470	223.0
[M+CH3COO]-	494.15035	212.4
[M+Na-2H]-	456.11117	204.6
[M]+	435.13595	206.9
[M]-	435.13705	206.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

436.14378

203.2

[M+Na]+

458.12572

208.2

[M-H]-

434.12922

215.5

[M+NH4]+

453.17032

213.0

[M+K]+

474.09966

205.4

[M+H-H2O]+

418.13376

194.9

[M+HCOO]-

480.13470

223.0

[M+CH3COO]-

494.15035

212.4

[M+Na-2H]-

456.11117

204.6

[M]+

435.13595

206.9

[M]-

435.13705

206.9

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

Nsc647606

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe