CID 3431101

2-(2-methoxyphenyl)-2-oxoacetic acid

Structural Information

Molecular Formula
C9H8O4
SMILES
COC1=CC=CC=C1C(=O)C(=O)O
InChI
InChI=1S/C9H8O4/c1-13-7-5-3-2-4-6(7)8(10)9(11)12/h2-5H,1H3,(H,11,12)
InChIKey
RGOJMRLSECAMJM-UHFFFAOYSA-N
Compound name
2-(2-methoxyphenyl)-2-oxoacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

62
Patents

180.04225 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.049526 133.8
[M+Na]+ 203.031468 141.6
[M-H]- 179.034974 136.5
[M+NH4]+ 198.076073 153.0
[M+K]+ 219.005408 140.7
[M+H-H2O]+ 163.039510 128.3
[M+HCOO]- 225.040451 156.2
[M+CH3COO]- 239.056101 178.0
[M+Na-2H]- 201.016916 138.5
[M]+ 180.04170142 135.3
[M]- 180.04279858 135.3
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