CID 81708138

3-(2-tert-butylphenyl)prop-2-ynoic acid

Structural Information

Molecular Formula
C13H14O2
SMILES
CC(C)(C)C1=CC=CC=C1C#CC(=O)O
InChI
InChI=1S/C13H14O2/c1-13(2,3)11-7-5-4-6-10(11)8-9-12(14)15/h4-7H,1-3H3,(H,14,15)
InChIKey
JTPJULILMZQARM-UHFFFAOYSA-N
Compound name
3-(2-tert-butylphenyl)prop-2-ynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

202.09938 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.106656 150.9
[M+Na]+ 225.088598 160.6
[M-H]- 201.092104 152.2
[M+NH4]+ 220.133203 167.7
[M+K]+ 241.062538 156.3
[M+H-H2O]+ 185.096640 140.0
[M+HCOO]- 247.097581 165.5
[M+CH3COO]- 261.113231 190.5
[M+Na-2H]- 223.074046 154.1
[M]+ 202.09883142 145.5
[M]- 202.09992858 145.5
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.