CID 135493913

Nsc681963

Structural Information

Molecular Formula
C27H23ClN8O4
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=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C27H23ClN8O4/c1-18-16-22(35(14-2-12-29)15-3-13-30)9-10-23(18)26(32-31-20-5-7-21(8-6-20)36(39)40)33-34-27(38)24-17-19(28)4-11-25(24)37/h4-11,16-17,37H,2-3,14-15H2,1H3,(H,34,38)/b32-31?,33-26-
InChIKey
JEJHIQISUMSFHM-DDDMTKIUSA-N
Compound name
N-[(Z)-[[4-[bis(2-cyanoethyl)amino]-2-methylphenyl]-[(4-nitrophenyl)diazenyl]methylidene]amino]-5-chloro-2-hydroxybenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

558.1531 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 559.16038 241.2
[M+Na]+ 581.14232 245.4
[M-H]- 557.14582 246.1
[M+NH4]+ 576.18692 242.3
[M+K]+ 597.11626 237.7
[M+H-H2O]+ 541.15036 224.5
[M+HCOO]- 603.15130 252.1
[M+CH3COO]- 617.16695 265.5
[M+Na-2H]- 579.12777 237.4
[M]+ 558.15255 233.8
[M]- 558.15365 233.8
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.