CID 11958977

4-tert-butyl-2-methylbenzoic acid

Structural Information

Molecular Formula
C12H16O2
SMILES
CC1=C(C=CC(=C1)C(C)(C)C)C(=O)O
InChI
InChI=1S/C12H16O2/c1-8-7-9(12(2,3)4)5-6-10(8)11(13)14/h5-7H,1-4H3,(H,13,14)
InChIKey
IBAQIFNSDBQOMU-UHFFFAOYSA-N
Compound name
4-tert-butyl-2-methylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

79
Patents

192.11504 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.122316 141.6
[M+Na]+ 215.104258 149.8
[M-H]- 191.107764 144.6
[M+NH4]+ 210.148863 161.2
[M+K]+ 231.078198 147.7
[M+H-H2O]+ 175.112300 137.0
[M+HCOO]- 237.113241 161.9
[M+CH3COO]- 251.128891 183.7
[M+Na-2H]- 213.089706 146.0
[M]+ 192.11449142 142.6
[M]- 192.11558858 142.6
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