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 149.3
[M+Na]+ 245.11482 157.3
[M-H]- 221.11832 150.9
[M+NH4]+ 240.15942 167.1
[M+K]+ 261.08876 154.8
[M+H-H2O]+ 205.12286 144.7
[M+HCOO]- 267.12380 167.9
[M+CH3COO]- 281.13945 188.2
[M+Na-2H]- 243.10027 152.1
[M]+ 222.12505 150.7
[M]- 222.12615 150.7
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