CID 3736139

3-tert-butyl-5-methylsalicylic acid

Structural Information

Molecular Formula
C12H16O3
SMILES
CC1=CC(=C(C(=C1)C(C)(C)C)O)C(=O)O
InChI
InChI=1S/C12H16O3/c1-7-5-8(11(14)15)10(13)9(6-7)12(2,3)4/h5-6,13H,1-4H3,(H,14,15)
InChIKey
WPFOUMKVNYDAOU-UHFFFAOYSA-N
Compound name
3-tert-butyl-2-hydroxy-5-methylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

238
Patents

208.10994 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.117216 144.8
[M+Na]+ 231.099158 153.4
[M-H]- 207.102664 146.7
[M+NH4]+ 226.143763 163.3
[M+K]+ 247.073098 151.1
[M+H-H2O]+ 191.107200 140.4
[M+HCOO]- 253.108141 163.7
[M+CH3COO]- 267.123791 184.6
[M+Na-2H]- 229.084606 148.1
[M]+ 208.10939142 145.8
[M]- 208.11048858 145.8
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