CID 28791457

(2e)-3-(3-methoxyphenyl)but-2-enoic acid

Structural Information

Molecular Formula
C11H12O3
SMILES
C/C(=C\C(=O)O)/C1=CC(=CC=C1)OC
InChI
InChI=1S/C11H12O3/c1-8(6-11(12)13)9-4-3-5-10(7-9)14-2/h3-7H,1-2H3,(H,12,13)/b8-6+
InChIKey
GTVHLYBUAHVRRK-SOFGYWHQSA-N
Compound name
(E)-3-(3-methoxyphenyl)but-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

192.07864 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.08592 140.5
[M+Na]+ 215.06786 147.6
[M-H]- 191.07136 142.9
[M+NH4]+ 210.11246 159.4
[M+K]+ 231.04180 145.7
[M+H-H2O]+ 175.07590 134.9
[M+HCOO]- 237.07684 162.0
[M+CH3COO]- 251.09249 181.2
[M+Na-2H]- 213.05331 144.0
[M]+ 192.07809 141.2
[M]- 192.07919 141.3
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