CID 135493916

Nsc681966

Structural Information

Molecular Formula
C35H30ClN7O2
SMILES
CC1=CC=C(C=C1)N=N/C(=N\NC(=O)C2=C(C=CC(=C2)Cl)C(=O)C3=CC=CC=C3)/C4=C(C=C(C=C4)N(CCC#N)CCC#N)C
InChI
InChI=1S/C35H30ClN7O2/c1-24-10-13-28(14-11-24)39-40-34(30-17-15-29(22-25(30)2)43(20-6-18-37)21-7-19-38)41-42-35(45)32-23-27(36)12-16-31(32)33(44)26-8-4-3-5-9-26/h3-5,8-17,22-23H,6-7,20-21H2,1-2H3,(H,42,45)/b40-39?,41-34-
InChIKey
ZLQPWYDRPWCDQZ-ZTPZJPIMSA-N
Compound name
2-benzoyl-N-[(Z)-[[4-[bis(2-cyanoethyl)amino]-2-methylphenyl]-[(4-methylphenyl)diazenyl]methylidene]amino]-5-chlorobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

615.21497 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 616.22225 254.3
[M+Na]+ 638.20419 260.2
[M-H]- 614.20769 260.9
[M+NH4]+ 633.24879 254.7
[M+K]+ 654.17813 251.4
[M+H-H2O]+ 598.21223 233.6
[M+HCOO]- 660.21317 264.2
[M+CH3COO]- 674.22882 278.2
[M+Na-2H]- 636.18964 248.0
[M]+ 615.21442 248.3
[M]- 615.21552 248.3
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.