CID 123469

Methyl 3-chloro-4-methoxybenzoate

Structural Information

Molecular Formula
C9H9ClO3
SMILES
COC1=C(C=C(C=C1)C(=O)OC)Cl
InChI
InChI=1S/C9H9ClO3/c1-12-8-4-3-6(5-7(8)10)9(11)13-2/h3-5H,1-2H3
InChIKey
PINQDVFQCCFACD-UHFFFAOYSA-N
Compound name
methyl 3-chloro-4-methoxybenzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

81
Patents

200.02402 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.031296 136.3
[M+Na]+ 223.013238 146.4
[M-H]- 199.016744 140.7
[M+NH4]+ 218.057843 156.9
[M+K]+ 238.987178 144.1
[M+H-H2O]+ 183.021280 131.8
[M+HCOO]- 245.022221 156.3
[M+CH3COO]- 259.037871 182.8
[M+Na-2H]- 220.998686 141.7
[M]+ 200.02347142 142.0
[M]- 200.02456858 142.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe