CID 999

Phenylacetic acid

Structural Information

Molecular Formula
C8H8O2
SMILES
C1=CC=C(C=C1)CC(=O)O
InChI
InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)
InChIKey
WLJVXDMOQOGPHL-UHFFFAOYSA-N
Compound name
2-phenylacetic acid
Related CIDs

2D Structure

compound 2d structure
10
Annotation Hits

1367
References

75934
Patents

136.05243 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 137.05971 125.3
[M+Na]+ 159.04165 132.7
[M-H]- 135.04515 127.7
[M+NH4]+ 154.08625 146.2
[M+K]+ 175.01559 131.1
[M+H-H2O]+ 119.04969 120.1
[M+HCOO]- 181.05063 148.4
[M+CH3COO]- 195.06628 169.6
[M+Na-2H]- 157.02710 132.4
[M]+ 136.05188 124.5
[M]- 136.05298 124.5
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.