CID 90097

23426-63-3

Structural Information

Molecular Formula
C5H9BrO2
SMILES
CC(C)(C(=O)OC)Br
InChI
InChI=1S/C5H9BrO2/c1-5(2,6)4(7)8-3/h1-3H3
InChIKey
PQUSVJVVRXWKDG-UHFFFAOYSA-N
Compound name
methyl 2-bromo-2-methylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2735
Patents

179.97859 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.98587 129.9
[M+Na]+ 202.96781 141.6
[M-H]- 178.97131 133.5
[M+NH4]+ 198.01241 153.7
[M+K]+ 218.94175 132.8
[M+H-H2O]+ 162.97585 131.4
[M+HCOO]- 224.97679 149.8
[M+CH3COO]- 238.99244 178.6
[M+Na-2H]- 200.95326 138.0
[M]+ 179.97804 150.1
[M]- 179.97914 150.1
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