CID 135493920

Nsc681971

Structural Information

Molecular Formula
C27H24ClN7O
SMILES
CC1=C(C=CC(=C1)N(CCC#N)CCC#N)/C(=N/NC(=O)C2=CC=CC=C2)/N=NC3=CC=C(C=C3)Cl
InChI
InChI=1S/C27H24ClN7O/c1-20-19-24(35(17-5-15-29)18-6-16-30)13-14-25(20)26(32-31-23-11-9-22(28)10-12-23)33-34-27(36)21-7-3-2-4-8-21/h2-4,7-14,19H,5-6,17-18H2,1H3,(H,34,36)/b32-31?,33-26-
InChIKey
DQIXTIBFCNYOEP-DDDMTKIUSA-N
Compound name
N-[(Z)-[[4-[bis(2-cyanoethyl)amino]-2-methylphenyl]-[(4-chlorophenyl)diazenyl]methylidene]amino]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

497.1731 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 498.18038 228.2
[M+Na]+ 520.16232 234.6
[M-H]- 496.16582 234.3
[M+NH4]+ 515.20692 232.3
[M+K]+ 536.13626 227.3
[M+H-H2O]+ 480.17036 208.5
[M+HCOO]- 542.17130 240.0
[M+CH3COO]- 556.18695 263.9
[M+Na-2H]- 518.14777 225.0
[M]+ 497.17255 222.0
[M]- 497.17365 222.0
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.