CID 17946

Methyl 3-chlorobenzoate

Structural Information

Molecular Formula
C8H7ClO2
SMILES
COC(=O)C1=CC(=CC=C1)Cl
InChI
InChI=1S/C8H7ClO2/c1-11-8(10)6-3-2-4-7(9)5-6/h2-5H,1H3
InChIKey
XRDRKVPNHIWTBX-UHFFFAOYSA-N
Compound name
methyl 3-chlorobenzoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

781
Patents

170.01346 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.02074 129.5
[M+Na]+ 193.00268 139.2
[M-H]- 169.00618 133.7
[M+NH4]+ 188.04728 151.1
[M+K]+ 208.97662 136.5
[M+H-H2O]+ 153.01072 125.2
[M+HCOO]- 215.01166 149.7
[M+CH3COO]- 229.02731 176.6
[M+Na-2H]- 190.98813 136.1
[M]+ 170.01291 133.0
[M]- 170.01401 133.0
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