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]+ 203.10666 150.9
[M+Na]+ 225.08860 160.6
[M-H]- 201.09210 152.2
[M+NH4]+ 220.13320 167.7
[M+K]+ 241.06254 156.3
[M+H-H2O]+ 185.09664 140.0
[M+HCOO]- 247.09758 165.5
[M+CH3COO]- 261.11323 190.5
[M+Na-2H]- 223.07405 154.1
[M]+ 202.09883 145.5
[M]- 202.09993 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.