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

235
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 138.0
[M+Na]+ 203.06786 149.0
[M+NH4]+ 198.11246 145.0
[M+K]+ 219.04180 145.1
[M-H]- 179.07136 137.8
[M+Na-2H]- 201.05331 143.2
[M]+ 180.07809 139.4
[M]- 180.07919 139.4
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

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