CID 737157

4-nitrocinnamic acid

Structural Information

Molecular Formula
C9H7NO4
SMILES
C1=CC(=CC=C1/C=C/C(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C9H7NO4/c11-9(12)6-3-7-1-4-8(5-2-7)10(13)14/h1-6H,(H,11,12)/b6-3+
InChIKey
XMMRNCHTDONGRJ-ZZXKWVIFSA-N
Compound name
(E)-3-(4-nitrophenyl)prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

8
References

1668
Patents

193.0375 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 194.04478 137.5
[M+Na]+ 216.02672 144.5
[M-H]- 192.03022 140.1
[M+NH4]+ 211.07132 155.4
[M+K]+ 232.00066 138.3
[M+H-H2O]+ 176.03476 136.5
[M+HCOO]- 238.03570 161.7
[M+CH3COO]- 252.05135 173.0
[M+Na-2H]- 214.01217 144.3
[M]+ 193.03695 135.6
[M]- 193.03805 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