CID 10946

Chloroacetic anhydride

Structural Information

Molecular Formula
C4H4Cl2O3
SMILES
C(C(=O)OC(=O)CCl)Cl
InChI
InChI=1S/C4H4Cl2O3/c5-1-3(7)9-4(8)2-6/h1-2H2
InChIKey
PNVPNXKRAUBJGW-UHFFFAOYSA-N
Compound name
(2-chloroacetyl) 2-chloroacetate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

5
References

6626
Patents

169.95375 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 170.96103 125.4
[M+Na]+ 192.94297 134.9
[M-H]- 168.94647 125.7
[M+NH4]+ 187.98757 147.1
[M+K]+ 208.91691 132.4
[M+H-H2O]+ 152.95101 123.3
[M+HCOO]- 214.95195 139.7
[M+CH3COO]- 228.96760 174.4
[M+Na-2H]- 190.92842 130.3
[M]+ 169.95320 130.2
[M]- 169.95430 130.2
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