CID 144472863

4-(3-methylbut-1-yn-1-yl)benzoicacid

Structural Information

Molecular Formula
C12H12O2
SMILES
CC(C)C#CC1=CC=C(C=C1)C(=O)O
InChI
InChI=1S/C12H12O2/c1-9(2)3-4-10-5-7-11(8-6-10)12(13)14/h5-9H,1-2H3,(H,13,14)
InChIKey
SHBBPOGPGNITHH-UHFFFAOYSA-N
Compound name
4-(3-methylbut-1-ynyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

188.08372 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.09100 141.4
[M+Na]+ 211.07294 153.0
[M+NH4]+ 206.11754 145.5
[M+K]+ 227.04688 144.5
[M-H]- 187.07644 134.4
[M+Na-2H]- 209.05839 144.0
[M]+ 188.08317 140.1
[M]- 188.08427 140.1
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

No patent data available for this compound.