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-nitro-2-pyridinyl)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]+ 195.040036 136.6
[M+Na]+ 217.021978 144.0
[M-H]- 193.025484 138.0
[M+NH4]+ 212.066583 153.0
[M+K]+ 232.995918 137.8
[M+H-H2O]+ 177.030020 134.8
[M+HCOO]- 239.030961 159.8
[M+CH3COO]- 253.046611 172.7
[M+Na-2H]- 215.007426 144.3
[M]+ 194.03221142 134.7
[M]- 194.03330858 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