CID 71757367

Methyl 3-(2-chloroacetyl)benzoate

Structural Information

Molecular Formula
C10H9ClO3
SMILES
COC(=O)C1=CC=CC(=C1)C(=O)CCl
InChI
InChI=1S/C10H9ClO3/c1-14-10(13)8-4-2-3-7(5-8)9(12)6-11/h2-5H,6H2,1H3
InChIKey
KTEVLGYXZFFPAF-UHFFFAOYSA-N
Compound name
methyl 3-(2-chloroacetyl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

212.02402 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.03130 140.3
[M+Na]+ 235.01324 149.2
[M-H]- 211.01674 144.3
[M+NH4]+ 230.05784 160.0
[M+K]+ 250.98718 146.3
[M+H-H2O]+ 195.02128 135.6
[M+HCOO]- 257.02222 159.3
[M+CH3COO]- 271.03787 184.6
[M+Na-2H]- 232.99869 144.6
[M]+ 212.02347 144.7
[M]- 212.02457 144.7
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