CID 79576

2-chloroallylidene-3,3-diacetate

Structural Information

Molecular Formula
C7H9ClO4
SMILES
CC(=O)OC(C(=C)Cl)OC(=O)C
InChI
InChI=1S/C7H9ClO4/c1-4(8)7(11-5(2)9)12-6(3)10/h7H,1H2,2-3H3
InChIKey
PPHOKWJFQIHKNR-UHFFFAOYSA-N
Compound name
(1-acetyloxy-2-chloroprop-2-enyl) acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

192.01894 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.02622 134.6
[M+Na]+ 215.00816 142.5
[M-H]- 191.01166 135.3
[M+NH4]+ 210.05276 155.0
[M+K]+ 230.98210 141.7
[M+H-H2O]+ 175.01620 131.4
[M+HCOO]- 237.01714 151.6
[M+CH3COO]- 251.03279 181.4
[M+Na-2H]- 212.99361 136.3
[M]+ 192.01839 139.4
[M]- 192.01949 139.4
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