PubChemLite - Nsc631516 (C21H18N6O3S2)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=CC=C1)N2C(=O)/C(=N\NC(=S)NN)/C(C(=O)C2=O)C3=NC4=CC=CC=C4S3)C

InChI

InChI=1S/C21H18N6O3S2/c1-10-6-5-8-13(11(10)2)27-19(29)16(25-26-21(31)24-22)15(17(28)20(27)30)18-23-12-7-3-4-9-14(12)32-18/h3-9,15H,22H2,1-2H3,(H2,24,26,31)/b25-16-

InChIKey

NCMFOQQNBUKTNQ-XYGWBWBKSA-N

Compound name

1-amino-3-[(Z)-[4-(1,3-benzothiazol-2-yl)-1-(2,3-dimethylphenyl)-2,5,6-trioxopiperidin-3-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]+	467.09548	207.2
[M+Na]+	489.07742	215.8
[M-H]-	465.08092	216.1
[M+NH4]+	484.12202	215.9
[M+K]+	505.05136	207.5
[M+H-H2O]+	449.08546	198.7
[M+HCOO]-	511.08640	220.0
[M+CH3COO]-	525.10205	215.2
[M+Na-2H]-	487.06287	206.8
[M]+	466.08765	208.8
[M]-	466.08875	208.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

467.09548

207.2

[M+Na]+

489.07742

215.8

[M-H]-

465.08092

216.1

[M+NH4]+

484.12202

215.9

[M+K]+

505.05136

207.5

[M+H-H2O]+

449.08546

198.7

[M+HCOO]-

511.08640

220.0

[M+CH3COO]-

525.10205

215.2

[M+Na-2H]-

487.06287

206.8

[M]+

466.08765

208.8

[M]-

466.08875

208.8

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

Nsc631516

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe