CID 119715

Einecs 248-649-0

Structural Information

Molecular Formula
C20H18N6O4
SMILES
COC(=O)CCN(CCC#N)C1=CC=C(C=C1)N=NC2=C(C=C(C=C2)[N+](=O)[O-])C#N
InChI
InChI=1S/C20H18N6O4/c1-30-20(27)9-12-25(11-2-10-21)17-5-3-16(4-6-17)23-24-19-8-7-18(26(28)29)13-15(19)14-22/h3-8,13H,2,9,11-12H2,1H3
InChIKey
CUPYBRUIBNYSDK-UHFFFAOYSA-N
Compound name
methyl 3-[N-(2-cyanoethyl)-4-[(2-cyano-4-nitrophenyl)diazenyl]anilino]propanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

8
Patents

406.13895 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.146226 205.4
[M+Na]+ 429.128168 210.9
[M-H]- 405.131674 210.3
[M+NH4]+ 424.172773 211.0
[M+K]+ 445.102108 205.2
[M+H-H2O]+ 389.136210 189.3
[M+HCOO]- 451.137151 220.1
[M+CH3COO]- 465.152801 246.6
[M+Na-2H]- 427.113616 204.5
[M]+ 406.13840142 198.3
[M]- 406.13949858 198.3
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