CID 28063267

3-(3-hydroxy-3-methylbut-1-yn-1-yl)benzoic acid

Structural Information

Molecular Formula
C12H12O3
SMILES
CC(C)(C#CC1=CC(=CC=C1)C(=O)O)O
InChI
InChI=1S/C12H12O3/c1-12(2,15)7-6-9-4-3-5-10(8-9)11(13)14/h3-5,8,15H,1-2H3,(H,13,14)
InChIKey
VKXLALQKRXWOJK-UHFFFAOYSA-N
Compound name
3-(3-hydroxy-3-methylbut-1-ynyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

204.07864 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.08592 144.7
[M+Na]+ 227.06786 155.3
[M+NH4]+ 222.11246 147.9
[M+K]+ 243.04180 148.0
[M-H]- 203.07136 136.4
[M+Na-2H]- 225.05331 146.5
[M]+ 204.07809 142.9
[M]- 204.07919 142.9
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