CID 135493910

Nsc681960

Structural Information

Molecular Formula
C28H26ClN7O2
SMILES
CC1=CC=C(C=C1)N=N/C(=N\NC(=O)C2=C(C=CC(=C2)Cl)O)/C3=C(C=C(C=C3)N(CCC#N)CCC#N)C
InChI
InChI=1S/C28H26ClN7O2/c1-19-5-8-22(9-6-19)32-33-27(34-35-28(38)25-18-21(29)7-12-26(25)37)24-11-10-23(17-20(24)2)36(15-3-13-30)16-4-14-31/h5-12,17-18,37H,3-4,15-16H2,1-2H3,(H,35,38)/b33-32?,34-27-
InChIKey
ONCUOZNYVVTBQD-BJPWPYEYSA-N
Compound name
N-[(Z)-[[4-[bis(2-cyanoethyl)amino]-2-methylphenyl]-[(4-methylphenyl)diazenyl]methylidene]amino]-5-chloro-2-hydroxybenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

527.18365 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 528.19093 233.5
[M+Na]+ 550.17287 240.1
[M-H]- 526.17637 239.3
[M+NH4]+ 545.21747 236.8
[M+K]+ 566.14681 233.6
[M+H-H2O]+ 510.18091 214.4
[M+HCOO]- 572.18185 244.4
[M+CH3COO]- 586.19750 267.4
[M+Na-2H]- 548.15832 228.9
[M]+ 527.18310 227.8
[M]- 527.18420 227.8
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.