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

12
Patents

208.0484 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.05568 140.6
[M+Na]+ 231.03762 147.5
[M-H]- 207.04112 142.8
[M+NH4]+ 226.08222 157.4
[M+K]+ 247.01156 140.8
[M+H-H2O]+ 191.04566 139.2
[M+HCOO]- 253.04660 165.0
[M+CH3COO]- 267.06225 178.4
[M+Na-2H]- 229.02307 146.0
[M]+ 208.04785 137.1
[M]- 208.04895 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