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

12
Patents

160.05243 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.05971 135.0
[M+Na]+ 183.04165 145.3
[M-H]- 159.04515 136.2
[M+NH4]+ 178.08625 152.9
[M+K]+ 199.01559 141.1
[M+H-H2O]+ 143.04969 123.9
[M+HCOO]- 205.05063 151.8
[M+CH3COO]- 219.06628 183.9
[M+Na-2H]- 181.02710 139.3
[M]+ 160.05188 129.3
[M]- 160.05298 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