CID 6536871

50465-52-6

Structural Information

Molecular Formula
C6H9BrO2
SMILES
C/C(=C\C(=O)OC)/CBr
InChI
InChI=1S/C6H9BrO2/c1-5(4-7)3-6(8)9-2/h3H,4H2,1-2H3/b5-3+
InChIKey
BBMCPEOFGAIHQK-HWKANZROSA-N
Compound name
methyl (E)-4-bromo-3-methylbut-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

81
Patents

191.97859 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.98587 133.1
[M+Na]+ 214.96781 144.0
[M-H]- 190.97131 136.3
[M+NH4]+ 210.01241 156.2
[M+K]+ 230.94175 134.5
[M+H-H2O]+ 174.97585 133.9
[M+HCOO]- 236.97679 153.3
[M+CH3COO]- 250.99244 180.4
[M+Na-2H]- 212.95326 138.9
[M]+ 191.97804 152.7
[M]- 191.97914 152.7
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