CID 24998

1,2-dichloroethyl acetate

Structural Information

Molecular Formula
C4H6Cl2O2
SMILES
CC(=O)OC(CCl)Cl
InChI
InChI=1S/C4H6Cl2O2/c1-3(7)8-4(6)2-5/h4H,2H2,1H3
InChIKey
QRNBACUXNLBSDC-UHFFFAOYSA-N
Compound name
1,2-dichloroethyl acetate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

147
Patents

155.97449 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 156.98177 124.2
[M+Na]+ 178.96371 133.3
[M-H]- 154.96721 124.4
[M+NH4]+ 174.00831 146.5
[M+K]+ 194.93765 130.9
[M+H-H2O]+ 138.97175 122.2
[M+HCOO]- 200.97269 137.9
[M+CH3COO]- 214.98834 174.1
[M+Na-2H]- 176.94916 129.0
[M]+ 155.97394 128.2
[M]- 155.97504 128.2
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