CID 30236

2,6-cresotic acid, 3-(1,2-dimethylpropyl)-

Structural Information

Molecular Formula
C13H18O3
SMILES
CC1=C(C(=C(C=C1)C(C)C(C)C)O)C(=O)O
InChI
InChI=1S/C13H18O3/c1-7(2)9(4)10-6-5-8(3)11(12(10)14)13(15)16/h5-7,9,14H,1-4H3,(H,15,16)
InChIKey
PGRPMFNLCROCLI-UHFFFAOYSA-N
Compound name
2-hydroxy-6-methyl-3-(3-methylbutan-2-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

222.1256 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.132876 149.5
[M+Na]+ 245.114818 156.6
[M-H]- 221.118324 151.0
[M+NH4]+ 240.159423 167.0
[M+K]+ 261.088758 154.6
[M+H-H2O]+ 205.122860 144.4
[M+HCOO]- 267.123801 167.6
[M+CH3COO]- 281.139451 189.8
[M+Na-2H]- 243.100266 148.9
[M]+ 222.12505142 150.1
[M]- 222.12614858 150.1
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.