CID 76192

Methyl 3,5-dichlorobenzoate

Structural Information

Molecular Formula
C8H6Cl2O2
SMILES
COC(=O)C1=CC(=CC(=C1)Cl)Cl
InChI
InChI=1S/C8H6Cl2O2/c1-12-8(11)5-2-6(9)4-7(10)3-5/h2-4H,1H3
InChIKey
BTEVDFJXGLQUDS-UHFFFAOYSA-N
Compound name
methyl 3,5-dichlorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

254
Patents

203.97449 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.98177 134.3
[M+Na]+ 226.96371 145.3
[M-H]- 202.96721 138.1
[M+NH4]+ 222.00831 155.2
[M+K]+ 242.93765 141.1
[M+H-H2O]+ 186.97175 131.1
[M+HCOO]- 248.97269 149.3
[M+CH3COO]- 262.98834 182.6
[M+Na-2H]- 224.94916 139.5
[M]+ 203.97394 139.2
[M]- 203.97504 139.2
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