CID 135493915

Nsc681965

Structural Information

Molecular Formula
C35H30ClN7O3
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)OC
InChI
InChI=1S/C35H30ClN7O3/c1-24-22-28(43(20-6-18-37)21-7-19-38)13-17-30(24)34(40-39-27-11-14-29(46-2)15-12-27)41-42-35(45)32-23-26(36)10-16-31(32)33(44)25-8-4-3-5-9-25/h3-5,8-17,22-23H,6-7,20-21H2,1-2H3,(H,42,45)/b40-39?,41-34-
InChIKey
MBNUTXGMSMHVRY-ZTPZJPIMSA-N
Compound name
2-benzoyl-N-[(Z)-[[4-[bis(2-cyanoethyl)amino]-2-methylphenyl]-[(4-methoxyphenyl)diazenyl]methylidene]amino]-5-chlorobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

631.20984 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 632.21712 254.4
[M+Na]+ 654.19906 260.0
[M-H]- 630.20256 261.0
[M+NH4]+ 649.24366 254.3
[M+K]+ 670.17300 252.0
[M+H-H2O]+ 614.20710 233.6
[M+HCOO]- 676.20804 264.4
[M+CH3COO]- 690.22369 279.5
[M+Na-2H]- 652.18451 248.4
[M]+ 631.20929 249.2
[M]- 631.21039 249.2
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.