CID 13666361

51794-06-0

Structural Information

Molecular Formula
C9H8N2O4
SMILES
C1=CC(=C(C=C1/C=C/C(=O)O)[N+](=O)[O-])N
InChI
InChI=1S/C9H8N2O4/c10-7-3-1-6(2-4-9(12)13)5-8(7)11(14)15/h1-5H,10H2,(H,12,13)/b4-2+
InChIKey
HCVYCRFCWROKQK-DUXPYHPUSA-N
Compound name
(E)-3-(4-amino-3-nitrophenyl)prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

208.0484 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.055676 140.6
[M+Na]+ 231.037618 147.5
[M-H]- 207.041124 142.8
[M+NH4]+ 226.082223 157.4
[M+K]+ 247.011558 140.8
[M+H-H2O]+ 191.045660 139.2
[M+HCOO]- 253.046601 165.0
[M+CH3COO]- 267.062251 178.4
[M+Na-2H]- 229.023066 146.0
[M]+ 208.04785142 137.1
[M]- 208.04894858 137.1
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

patents stripe