CID 173488

Einecs 278-342-7

Structural Information

Molecular Formula
C21H23N5O4
SMILES
CC(C)C(=O)OCCN(CCC#N)C1=CC=C(C=C1)N=NC2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C21H23N5O4/c1-16(2)21(27)30-15-14-25(13-3-12-22)19-8-4-17(5-9-19)23-24-18-6-10-20(11-7-18)26(28)29/h4-11,16H,3,13-15H2,1-2H3
InChIKey
FUPDULJPZHOYCR-UHFFFAOYSA-N
Compound name
2-[N-(2-cyanoethyl)-4-[(4-nitrophenyl)diazenyl]anilino]ethyl 2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

409.17502 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.18230 206.1
[M+Na]+ 432.16424 209.6
[M-H]- 408.16774 212.9
[M+NH4]+ 427.20884 214.1
[M+K]+ 448.13818 203.7
[M+H-H2O]+ 392.17228 192.5
[M+HCOO]- 454.17322 228.8
[M+CH3COO]- 468.18887 240.1
[M+Na-2H]- 430.14969 207.5
[M]+ 409.17447 203.1
[M]- 409.17557 203.1
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

No patent data available for this compound.