CID 58172

Brn 2649835

Structural Information

Molecular Formula
C14H18O3
SMILES
CC1=C(C(=C(C=C1CC=C)C(C)C)O)C(=O)O
InChI
InChI=1S/C14H18O3/c1-5-6-10-7-11(8(2)3)13(15)12(9(10)4)14(16)17/h5,7-8,15H,1,6H2,2-4H3,(H,16,17)
InChIKey
MYBSMVQMPYKREA-UHFFFAOYSA-N
Compound name
2-hydroxy-6-methyl-3-propan-2-yl-5-prop-2-enylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

234.1256 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.13288 151.9
[M+Na]+ 257.11482 160.1
[M-H]- 233.11832 153.5
[M+NH4]+ 252.15942 169.2
[M+K]+ 273.08876 156.7
[M+H-H2O]+ 217.12286 146.9
[M+HCOO]- 279.12380 170.9
[M+CH3COO]- 293.13945 192.3
[M+Na-2H]- 255.10027 151.4
[M]+ 234.12505 153.2
[M]- 234.12615 153.2
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

No patent data available for this compound.