CID 8167144

4-(2-methylbutan-2-yl)benzoic acid

Structural Information

Molecular Formula
C12H16O2
SMILES
CCC(C)(C)C1=CC=C(C=C1)C(=O)O
InChI
InChI=1S/C12H16O2/c1-4-12(2,3)10-7-5-9(6-8-10)11(13)14/h5-8H,4H2,1-3H3,(H,13,14)
InChIKey
YFFAAVQQUYFOTD-UHFFFAOYSA-N
Compound name
4-(2-methylbutan-2-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

194
Patents

192.11504 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.122316 142.5
[M+Na]+ 215.104258 149.7
[M-H]- 191.107764 145.0
[M+NH4]+ 210.148863 161.7
[M+K]+ 231.078198 147.5
[M+H-H2O]+ 175.112300 137.5
[M+HCOO]- 237.113241 162.8
[M+CH3COO]- 251.128891 183.2
[M+Na-2H]- 213.089706 147.6
[M]+ 192.11449142 143.2
[M]- 192.11558858 143.2
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