PubChemLite - Nsc645675 (C25H26N6O2)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)N(CCC#N)CCC#N)/C=C(/C(=O)NN)\NC(=O)/C=C/C2=CC=CC=C2

InChI

InChI=1S/C25H26N6O2/c1-19-17-22(31(15-5-13-26)16-6-14-27)11-10-21(19)18-23(25(33)30-28)29-24(32)12-9-20-7-3-2-4-8-20/h2-4,7-12,17-18H,5-6,15-16,28H2,1H3,(H,29,32)(H,30,33)/b12-9+,23-18-

InChIKey

DSGUEBHTTQPPEI-MUXFZUAMSA-N

Compound name

(E)-N-[(Z)-1-[4-[bis(2-cyanoethyl)amino]-2-methylphenyl]-3-hydrazinyl-3-oxoprop-1-en-2-yl]-3-phenylprop-2-enamide

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]+	443.21901	219.6
[M+Na]+	465.20095	223.8
[M-H]-	441.20445	222.4
[M+NH4]+	460.24555	223.7
[M+K]+	481.17489	218.7
[M+H-H2O]+	425.20899	201.0
[M+HCOO]-	487.20993	230.2
[M+CH3COO]-	501.22558	254.0
[M+Na-2H]-	463.18640	214.0
[M]+	442.21118	209.3
[M]-	442.21228	209.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

443.21901

219.6

[M+Na]+

465.20095

223.8

[M-H]-

441.20445

222.4

[M+NH4]+

460.24555

223.7

[M+K]+

481.17489

218.7

[M+H-H2O]+

425.20899

201.0

[M+HCOO]-

487.20993

230.2

[M+CH3COO]-

501.22558

254.0

[M+Na-2H]-

463.18640

214.0

[M]+

442.21118

209.3

[M]-

442.21228

209.3

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

Nsc645675

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe