CID 135493909

Nsc681959

Structural Information

Molecular Formula
C27H24ClN7O2
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
InChI
InChI=1S/C27H24ClN7O2/c1-19-17-22(35(15-5-13-29)16-6-14-30)10-11-23(19)26(32-31-21-7-3-2-4-8-21)33-34-27(37)24-18-20(28)9-12-25(24)36/h2-4,7-12,17-18,36H,5-6,15-16H2,1H3,(H,34,37)/b32-31?,33-26-
InChIKey
WIZKOACVGYZSPQ-DDDMTKIUSA-N
Compound name
N-[(Z)-[[4-[bis(2-cyanoethyl)amino]-2-methylphenyl]-phenyldiazenylmethylidene]amino]-5-chloro-2-hydroxybenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

513.168 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 514.17528 230.4
[M+Na]+ 536.15722 236.8
[M-H]- 512.16072 236.0
[M+NH4]+ 531.20182 233.8
[M+K]+ 552.13116 230.1
[M+H-H2O]+ 496.16526 211.2
[M+HCOO]- 558.16620 241.5
[M+CH3COO]- 572.18185 264.8
[M+Na-2H]- 534.14267 226.6
[M]+ 513.16745 224.2
[M]- 513.16855 224.2
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.