CID 20413

2-hydroxy-6-isopropyl-3-methylbenzoic acid

Structural Information

Molecular Formula
C11H14O3
SMILES
CC1=C(C(=C(C=C1)C(C)C)C(=O)O)O
InChI
InChI=1S/C11H14O3/c1-6(2)8-5-4-7(3)10(12)9(8)11(13)14/h4-6,12H,1-3H3,(H,13,14)
InChIKey
ZHLQYPNVDAMSFD-UHFFFAOYSA-N
Compound name
2-hydroxy-3-methyl-6-propan-2-ylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

111
Patents

194.0943 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.101576 140.6
[M+Na]+ 217.083518 148.8
[M-H]- 193.087024 142.3
[M+NH4]+ 212.128123 159.3
[M+K]+ 233.057458 146.7
[M+H-H2O]+ 177.091560 135.7
[M+HCOO]- 239.092501 160.4
[M+CH3COO]- 253.108151 182.7
[M+Na-2H]- 215.068966 142.3
[M]+ 194.09375142 141.1
[M]- 194.09484858 141.1
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