CID 16782253

(2e)-2-cyano-3-(pyridin-4-yl)prop-2-enoic acid

Structural Information

Molecular Formula
C9H6N2O2
SMILES
C1=CN=CC=C1/C=C(\C#N)/C(=O)O
InChI
InChI=1S/C9H6N2O2/c10-6-8(9(12)13)5-7-1-3-11-4-2-7/h1-5H,(H,12,13)/b8-5+
InChIKey
XIBRCMWUYZYKFI-VMPITWQZSA-N
Compound name
(E)-2-cyano-3-pyridin-4-ylprop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

27
Patents

174.04292 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.05020 138.5
[M+Na]+ 197.03214 147.4
[M-H]- 173.03564 138.9
[M+NH4]+ 192.07674 154.3
[M+K]+ 213.00608 144.4
[M+H-H2O]+ 157.04018 125.4
[M+HCOO]- 219.04112 155.6
[M+CH3COO]- 233.05677 188.6
[M+Na-2H]- 195.01759 143.2
[M]+ 174.04237 132.0
[M]- 174.04347 132.0
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