CID 10998506

90055-47-3

Structural Information

Molecular Formula
C9H8Cl2O2
SMILES
COC(=O)C(C1=CC=CC=C1Cl)Cl
InChI
InChI=1S/C9H8Cl2O2/c1-13-9(12)8(11)6-4-2-3-5-7(6)10/h2-5,8H,1H3
InChIKey
BUGNHCGQRDZRSQ-UHFFFAOYSA-N
Compound name
methyl 2-chloro-2-(2-chlorophenyl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

72
Patents

217.99013 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.99741 139.3
[M+Na]+ 240.97935 148.7
[M-H]- 216.98285 142.6
[M+NH4]+ 236.02395 159.2
[M+K]+ 256.95329 144.6
[M+H-H2O]+ 200.98739 135.6
[M+HCOO]- 262.98833 153.0
[M+CH3COO]- 277.00398 185.2
[M+Na-2H]- 238.96480 143.4
[M]+ 217.98958 143.6
[M]- 217.99068 143.6
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