CID 95463

2-bromo-4-butanolide

Structural Information

Molecular Formula
C4H5BrO2
SMILES
C1COC(=O)C1Br
InChI
InChI=1S/C4H5BrO2/c5-3-1-2-7-4(3)6/h3H,1-2H2
InChIKey
LFJJGHGXHXXDFT-UHFFFAOYSA-N
Compound name
3-bromooxolan-2-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2
References

2723
Patents

163.9473 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 164.95458 125.6
[M+Na]+ 186.93652 137.6
[M-H]- 162.94002 132.6
[M+NH4]+ 181.98112 150.2
[M+K]+ 202.91046 129.6
[M+H-H2O]+ 146.94456 127.1
[M+HCOO]- 208.94550 146.8
[M+CH3COO]- 222.96115 172.6
[M+Na-2H]- 184.92197 133.4
[M]+ 163.94675 143.2
[M]- 163.94785 143.2
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