CID 13506642

Butyl 1-chloroethyl carbonate

Structural Information

Molecular Formula
C7H13ClO3
SMILES
CCCCOC(=O)OC(C)Cl
InChI
InChI=1S/C7H13ClO3/c1-3-4-5-10-7(9)11-6(2)8/h6H,3-5H2,1-2H3
InChIKey
WQRYMQHLFDVPFS-UHFFFAOYSA-N
Compound name
butyl 1-chloroethyl carbonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

180.05533 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.06261 136.3
[M+Na]+ 203.04455 143.9
[M-H]- 179.04805 136.6
[M+NH4]+ 198.08915 157.4
[M+K]+ 219.01849 143.0
[M+H-H2O]+ 163.05259 132.7
[M+HCOO]- 225.05353 154.4
[M+CH3COO]- 239.06918 179.4
[M+Na-2H]- 201.03000 140.1
[M]+ 180.05478 142.1
[M]- 180.05588 142.1
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