CID 169999

38103-07-0

Structural Information

Molecular Formula
C9H9ClO4
SMILES
CC1=CC(=C(C(=C1C(=O)OC)O)Cl)O
InChI
InChI=1S/C9H9ClO4/c1-4-3-5(11)7(10)8(12)6(4)9(13)14-2/h3,11-12H,1-2H3
InChIKey
IDVMSOLGOULRNA-UHFFFAOYSA-N
Compound name
methyl 3-chloro-2,4-dihydroxy-6-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

4
Patents

216.01894 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.026216 138.7
[M+Na]+ 239.008158 149.7
[M-H]- 215.011664 141.0
[M+NH4]+ 234.052763 157.8
[M+K]+ 254.982098 146.3
[M+H-H2O]+ 199.016200 135.2
[M+HCOO]- 261.017141 155.9
[M+CH3COO]- 275.032791 182.4
[M+Na-2H]- 236.993606 141.8
[M]+ 216.01839142 142.9
[M]- 216.01948858 142.9
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