CID 135493917

Nsc681967

Structural Information

Molecular Formula
C34H27ClN8O4
SMILES
CC1=C(C=CC(=C1)N(CCC#N)CCC#N)/C(=N/NC(=O)C2=C(C=CC(=C2)Cl)C(=O)C3=CC=CC=C3)/N=NC4=CC=C(C=C4)[N+](=O)[O-]
InChI
InChI=1S/C34H27ClN8O4/c1-23-21-28(42(19-5-17-36)20-6-18-37)14-16-29(23)33(39-38-26-10-12-27(13-11-26)43(46)47)40-41-34(45)31-22-25(35)9-15-30(31)32(44)24-7-3-2-4-8-24/h2-4,7-16,21-22H,5-6,19-20H2,1H3,(H,41,45)/b39-38?,40-33-
InChIKey
SCQMCFDGEKDVMK-VDPLFEOBSA-N
Compound name
2-benzoyl-N-[(Z)-[[4-[bis(2-cyanoethyl)amino]-2-methylphenyl]-[(4-nitrophenyl)diazenyl]methylidene]amino]-5-chlorobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

646.1844 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 647.19168 262.0
[M+Na]+ 669.17362 265.3
[M-H]- 645.17712 267.7
[M+NH4]+ 664.21822 260.3
[M+K]+ 685.14756 255.5
[M+H-H2O]+ 629.18166 243.7
[M+HCOO]- 691.18260 271.8
[M+CH3COO]- 705.19825 276.3
[M+Na-2H]- 667.15907 256.6
[M]+ 646.18385 254.4
[M]- 646.18495 254.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.