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 150.9
[M+Na]+ 227.06786 160.2
[M-H]- 203.07136 150.9
[M+NH4]+ 222.11246 166.7
[M+K]+ 243.04180 156.1
[M+H-H2O]+ 187.07590 140.0
[M+HCOO]- 249.07684 164.5
[M+CH3COO]- 263.09249 188.0
[M+Na-2H]- 225.05331 153.9
[M]+ 204.07809 144.8
[M]- 204.07919 144.8
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