CID 22616085

Methyl 5-(chloromethyl)-2-methylbenzoate

Structural Information

Molecular Formula
C10H11ClO2
SMILES
CC1=C(C=C(C=C1)CCl)C(=O)OC
InChI
InChI=1S/C10H11ClO2/c1-7-3-4-8(6-11)5-9(7)10(12)13-2/h3-5H,6H2,1-2H3
InChIKey
VSLUQEKQXUAQCI-UHFFFAOYSA-N
Compound name
methyl 5-(chloromethyl)-2-methylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

198.04475 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.052026 138.1
[M+Na]+ 221.033968 148.0
[M-H]- 197.037474 142.3
[M+NH4]+ 216.078573 159.0
[M+K]+ 237.007908 144.8
[M+H-H2O]+ 181.042010 133.7
[M+HCOO]- 243.042951 157.6
[M+CH3COO]- 257.058601 183.8
[M+Na-2H]- 219.019416 143.0
[M]+ 198.04420142 142.8
[M]- 198.04529858 142.8
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