CID 259404

3-(4-methylphenyl)prop-2-ynoic acid

Structural Information

Molecular Formula
C10H8O2
SMILES
CC1=CC=C(C=C1)C#CC(=O)O
InChI
InChI=1S/C10H8O2/c1-8-2-4-9(5-3-8)6-7-10(11)12/h2-5H,1H3,(H,11,12)
InChIKey
DVXIRBTZXZKOPP-UHFFFAOYSA-N
Compound name
3-(4-methylphenyl)prop-2-ynoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

75
Patents

160.05243 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.05971 135.6
[M+Na]+ 183.04165 146.1
[M-H]- 159.04515 137.0
[M+NH4]+ 178.08625 153.8
[M+K]+ 199.01559 141.9
[M+H-H2O]+ 143.04969 124.6
[M+HCOO]- 205.05063 152.5
[M+CH3COO]- 219.06628 182.7
[M+Na-2H]- 181.02710 139.9
[M]+ 160.05188 129.8
[M]- 160.05298 129.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe