CID 175459

Einecs 277-379-6

Structural Information

Molecular Formula
C22H22N6O4
SMILES
CC(C)C(=O)OCCN(CCC#N)C1=CC=C(C=C1)N=NC2=C(C=C(C=C2)[N+](=O)[O-])C#N
InChI
InChI=1S/C22H22N6O4/c1-16(2)22(29)32-13-12-27(11-3-10-23)19-6-4-18(5-7-19)25-26-21-9-8-20(28(30)31)14-17(21)15-24/h4-9,14,16H,3,11-13H2,1-2H3
InChIKey
GNYGWUKVNULGTI-UHFFFAOYSA-N
Compound name
2-[N-(2-cyanoethyl)-4-[(2-cyano-4-nitrophenyl)diazenyl]anilino]ethyl 2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

434.17026 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.17754 212.1
[M+Na]+ 457.15948 216.9
[M-H]- 433.16298 216.8
[M+NH4]+ 452.20408 216.9
[M+K]+ 473.13342 211.3
[M+H-H2O]+ 417.16752 195.9
[M+HCOO]- 479.16846 225.7
[M+CH3COO]- 493.18411 250.7
[M+Na-2H]- 455.14493 209.9
[M]+ 434.16971 205.0
[M]- 434.17081 205.0
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.