CID 67516121

Refchem:453550

Structural Information

Molecular Formula
C9H9ClO4
SMILES
COC1=C(C=C(C(=C1)CC(=O)O)Cl)O
InChI
InChI=1S/C9H9ClO4/c1-14-8-2-5(3-9(12)13)6(10)4-7(8)11/h2,4,11H,3H2,1H3,(H,12,13)
InChIKey
ZTNNYFJBMPDBIR-UHFFFAOYSA-N
Compound name
2-(2-chloro-4-hydroxy-5-methoxyphenyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

216.01894 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.02622 139.3
[M+Na]+ 239.00816 149.3
[M-H]- 215.01166 141.2
[M+NH4]+ 234.05276 158.0
[M+K]+ 254.98210 145.7
[M+H-H2O]+ 199.01620 135.4
[M+HCOO]- 261.01714 156.5
[M+CH3COO]- 275.03279 181.7
[M+Na-2H]- 236.99361 143.0
[M]+ 216.01839 143.2
[M]- 216.01949 143.2
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

patents stripe