CID 135493921

Nsc681972

Structural Information

Molecular Formula
C28H27N7O2
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)OC
InChI
InChI=1S/C28H27N7O2/c1-21-20-24(35(18-6-16-29)19-7-17-30)12-15-26(21)27(32-31-23-10-13-25(37-2)14-11-23)33-34-28(36)22-8-4-3-5-9-22/h3-5,8-15,20H,6-7,18-19H2,1-2H3,(H,34,36)/b32-31?,33-27-
InChIKey
YCACDEIXRLGQNS-UTOKPOFNSA-N
Compound name
N-[(Z)-[[4-[bis(2-cyanoethyl)amino]-2-methylphenyl]-[(4-methoxyphenyl)diazenyl]methylidene]amino]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

493.22263 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 494.22991 226.3
[M+Na]+ 516.21185 231.3
[M-H]- 492.21535 232.4
[M+NH4]+ 511.25645 229.7
[M+K]+ 532.18579 225.8
[M+H-H2O]+ 476.21989 205.7
[M+HCOO]- 538.22083 240.8
[M+CH3COO]- 552.23648 265.1
[M+Na-2H]- 514.19730 223.3
[M]+ 493.22208 219.3
[M]- 493.22318 219.3
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.