CID 82979

Einecs 235-418-4

Structural Information

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

2D Structure

compound 2d structure
2
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]+ 407.14623 205.4
[M+Na]+ 429.12817 210.9
[M-H]- 405.13167 210.3
[M+NH4]+ 424.17277 211.0
[M+K]+ 445.10211 205.2
[M+H-H2O]+ 389.13621 189.3
[M+HCOO]- 451.13715 220.1
[M+CH3COO]- 465.15280 246.6
[M+Na-2H]- 427.11362 204.5
[M]+ 406.13840 198.3
[M]- 406.13950 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