CID 57993816

Methyl 4-chloro-3,5-dimethylbenzoate

Structural Information

Molecular Formula
C10H11ClO2
SMILES
CC1=CC(=CC(=C1Cl)C)C(=O)OC
InChI
InChI=1S/C10H11ClO2/c1-6-4-8(10(12)13-3)5-7(2)9(6)11/h4-5H,1-3H3
InChIKey
YLDCLGVDBHWQBX-UHFFFAOYSA-N
Compound name
methyl 4-chloro-3,5-dimethylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
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 137.1
[M+Na]+ 221.033968 147.8
[M-H]- 197.037474 141.7
[M+NH4]+ 216.078573 158.2
[M+K]+ 237.007908 144.7
[M+H-H2O]+ 181.042010 133.0
[M+HCOO]- 243.042951 156.6
[M+CH3COO]- 257.058601 185.0
[M+Na-2H]- 219.019416 141.3
[M]+ 198.04420142 142.1
[M]- 198.04529858 142.1
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