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 144.6
[M+Na]+ 211.07294 154.0
[M-H]- 187.07644 145.7
[M+NH4]+ 206.11754 161.6
[M+K]+ 227.04688 149.8
[M+H-H2O]+ 171.08098 133.3
[M+HCOO]- 233.08192 160.0
[M+CH3COO]- 247.09757 188.9
[M+Na-2H]- 209.05839 146.7
[M]+ 188.08317 138.8
[M]- 188.08427 138.8
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

No patent data available for this compound.