CID 5077673

Methyl 3-chloro-2-methylbenzoate

Structural Information

Molecular Formula
C9H9ClO2
SMILES
CC1=C(C=CC=C1Cl)C(=O)OC
InChI
InChI=1S/C9H9ClO2/c1-6-7(9(11)12-2)4-3-5-8(6)10/h3-5H,1-2H3
InChIKey
LCWKTHHPYGUFHR-UHFFFAOYSA-N
Compound name
methyl 3-chloro-2-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

118
Patents

184.02911 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.03639 133.3
[M+Na]+ 207.01833 143.6
[M-H]- 183.02183 137.7
[M+NH4]+ 202.06293 154.7
[M+K]+ 222.99227 140.7
[M+H-H2O]+ 167.02637 129.2
[M+HCOO]- 229.02731 153.2
[M+CH3COO]- 243.04296 180.8
[M+Na-2H]- 205.00378 138.7
[M]+ 184.02856 137.6
[M]- 184.02966 137.6
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