CID 117363539

1898403-94-5

Structural Information

Molecular Formula
C10H9ClO5
SMILES
COC1=C(C(=C(C=C1)C(=O)C(=O)O)Cl)OC
InChI
InChI=1S/C10H9ClO5/c1-15-6-4-3-5(8(12)10(13)14)7(11)9(6)16-2/h3-4H,1-2H3,(H,13,14)
InChIKey
QRNUQZAOVMRJIC-UHFFFAOYSA-N
Compound name
2-(2-chloro-3,4-dimethoxyphenyl)-2-oxoacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

244.01385 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.02113 143.8
[M+Na]+ 267.00307 153.7
[M-H]- 243.00657 147.1
[M+NH4]+ 262.04767 161.9
[M+K]+ 282.97701 151.4
[M+H-H2O]+ 227.01111 139.5
[M+HCOO]- 289.01205 161.7
[M+CH3COO]- 303.02770 189.5
[M+Na-2H]- 264.98852 146.6
[M]+ 244.01330 150.2
[M]- 244.01440 150.2
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.