PubChemLite - Nsc649555 (C23H23ClN6O2S)

Structural Information

Molecular Formula

SMILES

CC1=CC2=C(C=C1)N=C(S2)NC(=O)/C(=N\NC(C)(C)C)/CC3=NC4=C(C=C(C=C4)Cl)NC3=O

InChI

InChI=1S/C23H23ClN6O2S/c1-12-5-7-15-19(9-12)33-22(27-15)28-21(32)18(29-30-23(2,3)4)11-17-20(31)26-16-10-13(24)6-8-14(16)25-17/h5-10,30H,11H2,1-4H3,(H,26,31)(H,27,28,32)/b29-18-

InChIKey

RWRBAWAXICDQAB-MIXAMLLLSA-N

Compound name

(2Z)-2-(tert-butylhydrazinylidene)-3-(6-chloro-3-oxo-4H-quinoxalin-2-yl)-N-(6-methyl-1,3-benzothiazol-2-yl)propanamide

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]+	483.13646	214.6
[M+Na]+	505.11840	223.5
[M-H]-	481.12190	220.2
[M+NH4]+	500.16300	223.0
[M+K]+	521.09234	215.9
[M+H-H2O]+	465.12644	206.2
[M+HCOO]-	527.12738	224.4
[M+CH3COO]-	541.14303	222.2
[M+Na-2H]-	503.10385	218.2
[M]+	482.12863	221.6
[M]-	482.12973	221.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.13646

214.6

[M+Na]+

505.11840

223.5

[M-H]-

481.12190

220.2

[M+NH4]+

500.16300

223.0

[M+K]+

521.09234

215.9

[M+H-H2O]+

465.12644

206.2

[M+HCOO]-

527.12738

224.4

[M+CH3COO]-

541.14303

222.2

[M+Na-2H]-

503.10385

218.2

[M]+

482.12863

221.6

[M]-

482.12973

221.6

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

Nsc649555

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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