CID 11971260

(e)-3-(6-(p-toluoyl)-2-pyridyl)acrylic acid

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 159.9
[M+Na]+ 290.07876 167.2
[M-H]- 266.08226 164.0
[M+NH4]+ 285.12336 173.9
[M+K]+ 306.05270 162.7
[M+H-H2O]+ 250.08680 151.8
[M+HCOO]- 312.08774 180.0
[M+CH3COO]- 326.10339 195.2
[M+Na-2H]- 288.06421 162.7
[M]+ 267.08899 159.9
[M]- 267.09009 159.9
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

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