CID 348644

3-allyl-4-methoxybenzoic acid

Structural Information

Molecular Formula
C11H12O3
SMILES
COC1=C(C=C(C=C1)C(=O)O)CC=C
InChI
InChI=1S/C11H12O3/c1-3-4-8-7-9(11(12)13)5-6-10(8)14-2/h3,5-7H,1,4H2,2H3,(H,12,13)
InChIKey
LGIGQNDSEONVRB-UHFFFAOYSA-N
Compound name
4-methoxy-3-prop-2-enylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

27
Patents

192.07864 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.085916 139.3
[M+Na]+ 215.067858 147.6
[M-H]- 191.071364 142.0
[M+NH4]+ 210.112463 158.5
[M+K]+ 231.041798 145.2
[M+H-H2O]+ 175.075900 133.9
[M+HCOO]- 237.076841 161.9
[M+CH3COO]- 251.092491 182.2
[M+Na-2H]- 213.053306 143.5
[M]+ 192.07809142 141.2
[M]- 192.07918858 141.2
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