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

57
Patents

200.02402 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.03130 136.3
[M+Na]+ 223.01324 146.4
[M-H]- 199.01674 140.7
[M+NH4]+ 218.05784 156.9
[M+K]+ 238.98718 144.1
[M+H-H2O]+ 183.02128 131.8
[M+HCOO]- 245.02222 156.3
[M+CH3COO]- 259.03787 182.8
[M+Na-2H]- 220.99869 141.7
[M]+ 200.02347 142.0
[M]- 200.02457 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