CID 135493912

Nsc681962

Structural Information

Molecular Formula
C28H26ClN7O3
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(=CC=C3)OC
InChI
InChI=1S/C28H26ClN7O3/c1-19-16-22(36(14-4-12-30)15-5-13-31)9-10-24(19)27(33-32-21-6-3-7-23(18-21)39-2)34-35-28(38)25-17-20(29)8-11-26(25)37/h3,6-11,16-18,37H,4-5,14-15H2,1-2H3,(H,35,38)/b33-32?,34-27-
InChIKey
GCBJAYRRJVMFFP-BJPWPYEYSA-N
Compound name
N-[(Z)-[[4-[bis(2-cyanoethyl)amino]-2-methylphenyl]-[(3-methoxyphenyl)diazenyl]methylidene]amino]-5-chloro-2-hydroxybenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

543.1786 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 544.18588 233.6
[M+Na]+ 566.16782 240.0
[M-H]- 542.17132 239.4
[M+NH4]+ 561.21242 236.4
[M+K]+ 582.14176 234.1
[M+H-H2O]+ 526.17586 214.4
[M+HCOO]- 588.17680 244.7
[M+CH3COO]- 602.19245 268.7
[M+Na-2H]- 564.15327 229.3
[M]+ 543.17805 228.7
[M]- 543.17915 228.7
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.