CID 104332711

Methyl 5-chloro-2-(chloromethyl)benzoate

Structural Information

Molecular Formula
C9H8Cl2O2
SMILES
COC(=O)C1=C(C=CC(=C1)Cl)CCl
InChI
InChI=1S/C9H8Cl2O2/c1-13-9(12)8-4-7(11)3-2-6(8)5-10/h2-4H,5H2,1H3
InChIKey
PKSAYTOADAZXHN-UHFFFAOYSA-N
Compound name
methyl 5-chloro-2-(chloromethyl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

217.99013 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.997406 139.1
[M+Na]+ 240.979348 149.6
[M-H]- 216.982854 142.7
[M+NH4]+ 236.023953 159.4
[M+K]+ 256.953288 145.2
[M+H-H2O]+ 200.987390 135.6
[M+HCOO]- 262.988331 153.8
[M+CH3COO]- 277.003981 185.5
[M+Na-2H]- 238.964796 143.7
[M]+ 217.98958142 144.3
[M]- 217.99067858 144.3
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

No patent data available for this compound.