CID 3021550

1-bromoethyl ethyl carbonate

Structural Information

Molecular Formula
C5H9BrO3
SMILES
CCOC(=O)OC(C)Br
InChI
InChI=1S/C5H9BrO3/c1-3-8-5(7)9-4(2)6/h4H,3H2,1-2H3
InChIKey
RKRZYVQFKUXDEZ-UHFFFAOYSA-N
Compound name
1-bromoethyl ethyl carbonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

70
Patents

195.97351 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.98079 132.7
[M+Na]+ 218.96273 143.7
[M-H]- 194.96623 136.1
[M+NH4]+ 214.00733 155.7
[M+K]+ 234.93667 135.4
[M+H-H2O]+ 178.97077 133.4
[M+HCOO]- 240.97171 153.3
[M+CH3COO]- 254.98736 180.3
[M+Na-2H]- 216.94818 139.0
[M]+ 195.97296 154.0
[M]- 195.97406 154.0
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