CID 687126

3-nitrocinnamic acid

Structural Information

Molecular Formula
C9H7NO4
SMILES
C1=CC(=CC(=C1)[N+](=O)[O-])/C=C/C(=O)O
InChI
InChI=1S/C9H7NO4/c11-9(12)5-4-7-2-1-3-8(6-7)10(13)14/h1-6H,(H,11,12)/b5-4+
InChIKey
WWXMVRYHLZMQIG-SNAWJCMRSA-N
Compound name
(E)-3-(3-nitrophenyl)prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

4
References

774
Patents

193.0375 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.044776 137.5
[M+Na]+ 216.026718 144.5
[M-H]- 192.030224 140.1
[M+NH4]+ 211.071323 155.4
[M+K]+ 232.000658 138.3
[M+H-H2O]+ 176.034760 136.5
[M+HCOO]- 238.035701 161.7
[M+CH3COO]- 252.051351 173.0
[M+Na-2H]- 214.012166 144.3
[M]+ 193.03695142 135.6
[M]- 193.03804858 135.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe