CID 11971260

94094-27-6

Structural Information

Molecular Formula
C16H13NO3
SMILES
CC1=CC=C(C=C1)C(=O)C2=CC=CC(=N2)/C=C/C(=O)O
InChI
InChI=1S/C16H13NO3/c1-11-5-7-12(8-6-11)16(20)14-4-2-3-13(17-14)9-10-15(18)19/h2-10H,1H3,(H,18,19)/b10-9+
InChIKey
USGBEAJEZNVPAG-MDZDMXLPSA-N
Compound name
(E)-3-[6-(4-methylbenzoyl)pyridin-2-yl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

267.08954 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.09682 161.0
[M+Na]+ 290.07876 174.6
[M+NH4]+ 285.12336 167.4
[M+K]+ 306.05270 168.3
[M-H]- 266.08226 163.1
[M+Na-2H]- 288.06421 168.3
[M]+ 267.08899 163.4
[M]- 267.09009 163.4
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