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

5
Patents

216.01894 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.02622 138.7
[M+Na]+ 239.00816 149.7
[M-H]- 215.01166 141.0
[M+NH4]+ 234.05276 157.8
[M+K]+ 254.98210 146.3
[M+H-H2O]+ 199.01620 135.2
[M+HCOO]- 261.01714 155.9
[M+CH3COO]- 275.03279 182.4
[M+Na-2H]- 236.99361 141.8
[M]+ 216.01839 142.9
[M]- 216.01949 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