CID 85204

Einecs 240-090-0

Structural Information

Molecular Formula
C24H22N6O4
SMILES
C1=CC=C(C=C1)NC(=O)OCCN(CCC#N)C2=CC=C(C=C2)N=NC3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C24H22N6O4/c25-15-4-16-29(17-18-34-24(31)26-19-5-2-1-3-6-19)22-11-7-20(8-12-22)27-28-21-9-13-23(14-10-21)30(32)33/h1-3,5-14H,4,16-18H2,(H,26,31)
InChIKey
TYSBKZZQBVAKMC-UHFFFAOYSA-N
Compound name
2-[N-(2-cyanoethyl)-4-[(4-nitrophenyl)diazenyl]anilino]ethyl N-phenylcarbamate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

8
Patents

458.17026 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.17754 218.2
[M+Na]+ 481.15948 220.7
[M-H]- 457.16298 226.5
[M+NH4]+ 476.20408 223.2
[M+K]+ 497.13342 212.9
[M+H-H2O]+ 441.16752 202.7
[M+HCOO]- 503.16846 242.2
[M+CH3COO]- 517.18411 247.5
[M+Na-2H]- 479.14493 221.8
[M]+ 458.16971 213.1
[M]- 458.17081 213.1
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

patents stripe