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

189
Patents

208.10994 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.11722 145.0
[M+Na]+ 231.09916 153.1
[M-H]- 207.10266 147.9
[M+NH4]+ 226.14376 163.9
[M+K]+ 247.07310 151.6
[M+H-H2O]+ 191.10720 140.1
[M+HCOO]- 253.10814 165.5
[M+CH3COO]- 267.12379 185.8
[M+Na-2H]- 229.08461 149.4
[M]+ 208.10939 147.4
[M]- 208.11049 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