CID 85205

Einecs 240-091-6

Structural Information

Molecular Formula
C23H25N7O4
SMILES
CCCCNC(=O)OCCN(CCC#N)C1=CC=C(C=C1)N=NC2=C(C=C(C=C2)[N+](=O)[O-])C#N
InChI
InChI=1S/C23H25N7O4/c1-2-3-12-26-23(31)34-15-14-29(13-4-11-24)20-7-5-19(6-8-20)27-28-22-10-9-21(30(32)33)16-18(22)17-25/h5-10,16H,2-4,12-15H2,1H3,(H,26,31)
InChIKey
IYJLCWHPPXDSPO-UHFFFAOYSA-N
Compound name
2-[N-(2-cyanoethyl)-4-[(2-cyano-4-nitrophenyl)diazenyl]anilino]ethyl N-butylcarbamate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

463.1968 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 464.20408 215.5
[M+Na]+ 486.18602 219.3
[M-H]- 462.18952 219.8
[M+NH4]+ 481.23062 219.3
[M+K]+ 502.15996 213.8
[M+H-H2O]+ 446.19406 198.8
[M+HCOO]- 508.19500 229.9
[M+CH3COO]- 522.21065 254.8
[M+Na-2H]- 484.17147 214.1
[M]+ 463.19625 208.4
[M]- 463.19735 208.4
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