CID 226122

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

Structural Information

Molecular Formula
C10H12O3
SMILES
CC(C)(C1=CC=C(C=C1)C(=O)O)O
InChI
InChI=1S/C10H12O3/c1-10(2,13)8-5-3-7(4-6-8)9(11)12/h3-6,13H,1-2H3,(H,11,12)
InChIKey
SLFZJKUFAVHARP-UHFFFAOYSA-N
Compound name
4-(2-hydroxypropan-2-yl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

266
Patents

180.07864 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.08592 137.2
[M+Na]+ 203.06786 144.7
[M-H]- 179.07136 138.6
[M+NH4]+ 198.11246 156.0
[M+K]+ 219.04180 142.7
[M+H-H2O]+ 163.07590 132.6
[M+HCOO]- 225.07684 156.8
[M+CH3COO]- 239.09249 176.6
[M+Na-2H]- 201.05331 142.8
[M]+ 180.07809 136.7
[M]- 180.07919 136.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe