CID 458101

Mesityl-propiolic acid

Structural Information

Molecular Formula
C12H12O2
SMILES
CC1=CC(=C(C(=C1)C)C#CC(=O)O)C
InChI
InChI=1S/C12H12O2/c1-8-6-9(2)11(10(3)7-8)4-5-12(13)14/h6-7H,1-3H3,(H,13,14)
InChIKey
RCDFGZLJNAKRKC-UHFFFAOYSA-N
Compound name
3-(2,4,6-trimethylphenyl)prop-2-ynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

188.08372 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.09100 141.7
[M+Na]+ 211.07294 152.9
[M-H]- 187.07644 143.5
[M+NH4]+ 206.11754 159.4
[M+K]+ 227.04688 148.7
[M+H-H2O]+ 171.08098 130.9
[M+HCOO]- 233.08192 158.1
[M+CH3COO]- 247.09757 190.3
[M+Na-2H]- 209.05839 143.9
[M]+ 188.08317 137.3
[M]- 188.08427 137.3
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.