CID 104332712

Methyl 2-chloro-3-(chloromethyl)benzoate

Structural Information

Molecular Formula
C9H8Cl2O2
SMILES
COC(=O)C1=CC=CC(=C1Cl)CCl
InChI
InChI=1S/C9H8Cl2O2/c1-13-9(12)7-4-2-3-6(5-10)8(7)11/h2-4H,5H2,1H3
InChIKey
MKIYJTHTOODQPZ-UHFFFAOYSA-N
Compound name
methyl 2-chloro-3-(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]+ 218.99741 139.1
[M+Na]+ 240.97935 149.6
[M-H]- 216.98285 142.7
[M+NH4]+ 236.02395 159.4
[M+K]+ 256.95329 145.2
[M+H-H2O]+ 200.98739 135.6
[M+HCOO]- 262.98833 153.8
[M+CH3COO]- 277.00398 185.5
[M+Na-2H]- 238.96480 143.7
[M]+ 217.98958 144.3
[M]- 217.99068 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.