PubChemLite - Nsc640362 (C23H27N5O6S2)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)S(=O)(=O)NNC(=O)C2=C(NC(=C(C2)C(=O)NNS(=O)(=O)C3=CC=C(C=C3)C)C)C

InChI

InChI=1S/C23H27N5O6S2/c1-14-5-9-18(10-6-14)35(31,32)27-25-22(29)20-13-21(17(4)24-16(20)3)23(30)26-28-36(33,34)19-11-7-15(2)8-12-19/h5-12,24,27-28H,13H2,1-4H3,(H,25,29)(H,26,30)

InChIKey

VQBYJESZGNHVMJ-UHFFFAOYSA-N

Compound name

2,6-dimethyl-3-N',5-N'-bis-(4-methylphenyl)sulfonyl-1,4-dihydropyridine-3,5-dicarbohydrazide

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]+	534.14754	219.3
[M+Na]+	556.12948	221.4
[M-H]-	532.13298	224.4
[M+NH4]+	551.17408	221.0
[M+K]+	572.10342	215.2
[M+H-H2O]+	516.13752	209.5
[M+HCOO]-	578.13846	227.6
[M+CH3COO]-	592.15411	250.2
[M+Na-2H]-	554.11493	223.3
[M]+	533.13971	219.5
[M]-	533.14081	219.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

534.14754

219.3

[M+Na]+

556.12948

221.4

[M-H]-

532.13298

224.4

[M+NH4]+

551.17408

221.0

[M+K]+

572.10342

215.2

[M+H-H2O]+

516.13752

209.5

[M+HCOO]-

578.13846

227.6

[M+CH3COO]-

592.15411

250.2

[M+Na-2H]-

554.11493

223.3

[M]+

533.13971

219.5

[M]-

533.14081

219.5

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

Nsc640362

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe