CID 58772865

2-(2-ethynylphenyl)acetic acid

Structural Information

Molecular Formula
C10H8O2
SMILES
C#CC1=CC=CC=C1CC(=O)O
InChI
InChI=1S/C10H8O2/c1-2-8-5-3-4-6-9(8)7-10(11)12/h1,3-6H,7H2,(H,11,12)
InChIKey
FSBGQUFYQODLLW-UHFFFAOYSA-N
Compound name
2-(2-ethynylphenyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

160.05243 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.059706 135.0
[M+Na]+ 183.041648 145.3
[M-H]- 159.045154 136.2
[M+NH4]+ 178.086253 152.9
[M+K]+ 199.015588 141.1
[M+H-H2O]+ 143.049690 123.9
[M+HCOO]- 205.050631 151.8
[M+CH3COO]- 219.066281 183.9
[M+Na-2H]- 181.027096 139.3
[M]+ 160.05188142 129.3
[M]- 160.05297858 129.3
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

patents stripe