CID 9102186

3,4-dimethoxy-5-(prop-2-en-1-yl)benzoic acid

Structural Information

Molecular Formula
C12H14O4
SMILES
COC1=CC(=CC(=C1OC)CC=C)C(=O)O
InChI
InChI=1S/C12H14O4/c1-4-5-8-6-9(12(13)14)7-10(15-2)11(8)16-3/h4,6-7H,1,5H2,2-3H3,(H,13,14)
InChIKey
OOIOZZQYJBKCMV-UHFFFAOYSA-N
Compound name
3,4-dimethoxy-5-prop-2-enylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

14
Patents

222.0892 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.096476 146.1
[M+Na]+ 245.078418 154.7
[M-H]- 221.081924 148.9
[M+NH4]+ 240.123023 164.2
[M+K]+ 261.052358 152.7
[M+H-H2O]+ 205.086460 140.4
[M+HCOO]- 267.087401 168.4
[M+CH3COO]- 281.103051 188.6
[M+Na-2H]- 243.063866 149.1
[M]+ 222.08865142 150.2
[M]- 222.08974858 150.2
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