CID 135493914

Nsc681964

Structural Information

Molecular Formula
C28H24ClN7O4
SMILES
CC1=C(C=CC(=C1)N(CCC#N)CCC#N)/C(=N/NC(=O)C2=C(C=CC(=C2)Cl)O)/N=NC3=CC=C(C=C3)C(=O)O
InChI
InChI=1S/C28H24ClN7O4/c1-18-16-22(36(14-2-12-30)15-3-13-31)9-10-23(18)26(33-32-21-7-4-19(5-8-21)28(39)40)34-35-27(38)24-17-20(29)6-11-25(24)37/h4-11,16-17,37H,2-3,14-15H2,1H3,(H,35,38)(H,39,40)/b33-32?,34-26-
InChIKey
GKSLQSVMJAZWKM-FMNFIABWSA-N
Compound name
4-[[(Z)-C-[4-[bis(2-cyanoethyl)amino]-2-methylphenyl]-N-[(5-chloro-2-hydroxybenzoyl)amino]carbonimidoyl]diazenyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

557.15784 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 558.16512 237.8
[M+Na]+ 580.14706 243.6
[M-H]- 556.15056 242.9
[M+NH4]+ 575.19166 239.6
[M+K]+ 596.12100 238.2
[M+H-H2O]+ 540.15510 219.0
[M+HCOO]- 602.15604 247.6
[M+CH3COO]- 616.17169 269.0
[M+Na-2H]- 578.13251 232.5
[M]+ 557.15729 231.8
[M]- 557.15839 231.8
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.