CID 5369175

Methyl 4-bromocrotonate

Structural Information

Molecular Formula
C5H7BrO2
SMILES
COC(=O)/C=C/CBr
InChI
InChI=1S/C5H7BrO2/c1-8-5(7)3-2-4-6/h2-3H,4H2,1H3/b3-2+
InChIKey
RWIKCBHOVNDESJ-NSCUHMNNSA-N
Compound name
methyl (E)-4-bromobut-2-enoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

1
References

1883
Patents

177.96294 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 178.970216 127.9
[M+Na]+ 200.952158 139.5
[M-H]- 176.955664 131.3
[M+NH4]+ 195.996763 151.6
[M+K]+ 216.926098 129.8
[M+H-H2O]+ 160.960200 128.9
[M+HCOO]- 222.961141 149.4
[M+CH3COO]- 236.976791 176.8
[M+Na-2H]- 198.937606 135.5
[M]+ 177.96239142 147.8
[M]- 177.96348858 147.8
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