CID 30237

2,6-cresotic acid, 3-tert-pentyl-

Structural Information

Molecular Formula
C13H18O3
SMILES
CCC(C)(C)C1=C(C(=C(C=C1)C)C(=O)O)O
InChI
InChI=1S/C13H18O3/c1-5-13(3,4)9-7-6-8(2)10(11(9)14)12(15)16/h6-7,14H,5H2,1-4H3,(H,15,16)
InChIKey
GTCQVVDGRZVROE-UHFFFAOYSA-N
Compound name
2-hydroxy-6-methyl-3-(2-methylbutan-2-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

222.1256 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.13288 150.8
[M+Na]+ 245.11482 162.0
[M+NH4]+ 240.15942 157.3
[M+K]+ 261.08876 157.8
[M-H]- 221.11832 150.6
[M+Na-2H]- 243.10027 154.8
[M]+ 222.12505 152.2
[M]- 222.12615 152.2
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

patents stripe