CID 3921417

63165-02-6

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

204.07864 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 205.085916 150.9
[M+Na]+ 227.067858 160.2
[M-H]- 203.071364 150.9
[M+NH4]+ 222.112463 166.7
[M+K]+ 243.041798 156.1
[M+H-H2O]+ 187.075900 140.0
[M+HCOO]- 249.076841 164.5
[M+CH3COO]- 263.092491 188.0
[M+Na-2H]- 225.053306 153.9
[M]+ 204.07809142 144.8
[M]- 204.07918858 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