CID 119715

27767-98-2

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
2
Annotation Hits

0
References

4
Patents

406.13895 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.14623 212.4
[M+Na]+ 429.12817 219.7
[M+NH4]+ 424.17277 211.0
[M+K]+ 445.10211 210.1
[M-H]- 405.13167 205.0
[M+Na-2H]- 427.11362 210.9
[M]+ 406.13840 209.9
[M]- 406.13950 209.9
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