CID 7010315

5-tert-butyl-2-methoxybenzoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

204
Patents

208.10994 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.117216 145.0
[M+Na]+ 231.099158 153.1
[M-H]- 207.102664 147.9
[M+NH4]+ 226.143763 163.9
[M+K]+ 247.073098 151.6
[M+H-H2O]+ 191.107200 140.1
[M+HCOO]- 253.108141 165.5
[M+CH3COO]- 267.123791 185.8
[M+Na-2H]- 229.084606 149.4
[M]+ 208.10939142 147.4
[M]- 208.11048858 147.4
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