CID 5373944

Ethyl (e)-4-bromobut-2-enoate

Structural Information

Molecular Formula
C6H9BrO2
SMILES
CCOC(=O)/C=C/CBr
InChI
InChI=1S/C6H9BrO2/c1-2-9-6(8)4-3-5-7/h3-4H,2,5H2,1H3/b4-3+
InChIKey
FHGRPBSDPBRTLS-ONEGZZNKSA-N
Compound name
ethyl (E)-4-bromobut-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1026
Patents

191.97859 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.98587 132.6
[M+Na]+ 214.96781 143.8
[M-H]- 190.97131 135.8
[M+NH4]+ 210.01241 155.8
[M+K]+ 230.94175 133.9
[M+H-H2O]+ 174.97585 133.4
[M+HCOO]- 236.97679 153.8
[M+CH3COO]- 250.99244 179.6
[M+Na-2H]- 212.95326 139.6
[M]+ 191.97804 152.8
[M]- 191.97914 152.8
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