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

14
Patents

198.04475 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.05203 138.1
[M+Na]+ 221.03397 148.0
[M-H]- 197.03747 142.3
[M+NH4]+ 216.07857 159.0
[M+K]+ 237.00791 144.8
[M+H-H2O]+ 181.04201 133.7
[M+HCOO]- 243.04295 157.6
[M+CH3COO]- 257.05860 183.8
[M+Na-2H]- 219.01942 143.0
[M]+ 198.04420 142.8
[M]- 198.04530 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