CID 135185456

3-(5-nitropyridin-2-yl)prop-2-enoic acid

Structural Information

Molecular Formula
C8H6N2O4
SMILES
C1=CC(=NC=C1[N+](=O)[O-])/C=C/C(=O)O
InChI
InChI=1S/C8H6N2O4/c11-8(12)4-2-6-1-3-7(5-9-6)10(13)14/h1-5H,(H,11,12)/b4-2+
InChIKey
BCWCQKVOORDXFY-DUXPYHPUSA-N
Compound name
(E)-3-(5-nitropyridin-2-yl)prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

194.03276 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.04004 136.6
[M+Na]+ 217.02198 144.0
[M-H]- 193.02548 138.0
[M+NH4]+ 212.06658 153.0
[M+K]+ 232.99592 137.8
[M+H-H2O]+ 177.03002 134.8
[M+HCOO]- 239.03096 159.8
[M+CH3COO]- 253.04661 172.7
[M+Na-2H]- 215.00743 144.3
[M]+ 194.03221 134.7
[M]- 194.03331 134.7
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