CID 36664

Methyl 4-(chloromethyl)benzoate

Structural Information

Molecular Formula
C9H9ClO2
SMILES
COC(=O)C1=CC=C(C=C1)CCl
InChI
InChI=1S/C9H9ClO2/c1-12-9(11)8-4-2-7(6-10)3-5-8/h2-5H,6H2,1H3
InChIKey
SATDLKYRVXFXRE-UHFFFAOYSA-N
Compound name
methyl 4-(chloromethyl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

836
Patents

184.02911 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.03639 134.3
[M+Na]+ 207.01833 143.6
[M-H]- 183.02183 138.3
[M+NH4]+ 202.06293 155.4
[M+K]+ 222.99227 140.6
[M+H-H2O]+ 167.02637 129.8
[M+HCOO]- 229.02731 154.1
[M+CH3COO]- 243.04296 179.6
[M+Na-2H]- 205.00378 140.3
[M]+ 184.02856 138.1
[M]- 184.02966 138.1
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