CID 135493911

Nsc681961

Structural Information

Molecular Formula
C27H23Cl2N7O2
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)Cl
InChI
InChI=1S/C27H23Cl2N7O2/c1-18-16-22(36(14-2-12-30)15-3-13-31)9-10-23(18)26(33-32-21-7-4-19(28)5-8-21)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)/b33-32?,34-26-
InChIKey
HVQNQLQFOVNERJ-FMNFIABWSA-N
Compound name
N-[(Z)-[[4-[bis(2-cyanoethyl)amino]-2-methylphenyl]-[(4-chlorophenyl)diazenyl]methylidene]amino]-5-chloro-2-hydroxybenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

547.129 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 548.13628 233.9
[M+Na]+ 570.11822 241.4
[M-H]- 546.12172 239.5
[M+NH4]+ 565.16282 237.3
[M+K]+ 586.09216 234.1
[M+H-H2O]+ 530.12626 215.9
[M+HCOO]- 592.12720 242.1
[M+CH3COO]- 606.14285 267.3
[M+Na-2H]- 568.10367 229.4
[M]+ 547.12845 229.4
[M]- 547.12955 229.4
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.