CID 23581

4-allyloxy-3,5-dimethylbenzoic acid

Structural Information

Molecular Formula
C12H14O3
SMILES
CC1=CC(=CC(=C1OCC=C)C)C(=O)O
InChI
InChI=1S/C12H14O3/c1-4-5-15-11-8(2)6-10(12(13)14)7-9(11)3/h4,6-7H,1,5H2,2-3H3,(H,13,14)
InChIKey
BJPBXFYIWSDQPA-UHFFFAOYSA-N
Compound name
3,5-dimethyl-4-prop-2-enoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

115
Patents

206.0943 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.10158 143.0
[M+Na]+ 229.08352 151.8
[M-H]- 205.08702 145.9
[M+NH4]+ 224.12812 162.0
[M+K]+ 245.05746 149.2
[M+H-H2O]+ 189.09156 137.7
[M+HCOO]- 251.09250 165.2
[M+CH3COO]- 265.10815 186.5
[M+Na-2H]- 227.06897 146.0
[M]+ 206.09375 145.7
[M]- 206.09485 145.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe