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

7
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 137.1
[M+Na]+ 221.03397 147.8
[M-H]- 197.03747 141.7
[M+NH4]+ 216.07857 158.2
[M+K]+ 237.00791 144.7
[M+H-H2O]+ 181.04201 133.0
[M+HCOO]- 243.04295 156.6
[M+CH3COO]- 257.05860 185.0
[M+Na-2H]- 219.01942 141.3
[M]+ 198.04420 142.1
[M]- 198.04530 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