CID 53712641

Methyl 3-chloro-5-(hydroxymethyl)benzoate

Structural Information

Molecular Formula
C9H9ClO3
SMILES
COC(=O)C1=CC(=CC(=C1)CO)Cl
InChI
InChI=1S/C9H9ClO3/c1-13-9(12)7-2-6(5-11)3-8(10)4-7/h2-4,11H,5H2,1H3
InChIKey
CBNLMDHBNUIUHS-UHFFFAOYSA-N
Compound name
methyl 3-chloro-5-(hydroxymethyl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

76
Patents

200.02402 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.03130 137.0
[M+Na]+ 223.01324 146.7
[M-H]- 199.01674 139.9
[M+NH4]+ 218.05784 156.9
[M+K]+ 238.98718 143.4
[M+H-H2O]+ 183.02128 132.8
[M+HCOO]- 245.02222 155.5
[M+CH3COO]- 259.03787 180.2
[M+Na-2H]- 220.99869 141.8
[M]+ 200.02347 140.8
[M]- 200.02457 140.8
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