CID 5312952

Alpha-bromocrotonic acid

Structural Information

Molecular Formula
C4H5BrO2
SMILES
C/C=C(/C(=O)O)\Br
InChI
InChI=1S/C4H5BrO2/c1-2-3(5)4(6)7/h2H,1H3,(H,6,7)/b3-2-
InChIKey
YKIKDQYYTAOTPL-IHWYPQMZSA-N
Compound name
(Z)-2-bromobut-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

271
Patents

163.9473 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 164.954576 124.9
[M+Na]+ 186.936518 136.1
[M-H]- 162.940024 127.1
[M+NH4]+ 181.981123 148.2
[M+K]+ 202.910458 126.1
[M+H-H2O]+ 146.944560 126.2
[M+HCOO]- 208.945501 144.3
[M+CH3COO]- 222.961151 172.8
[M+Na-2H]- 184.921966 131.1
[M]+ 163.94675142 142.0
[M]- 163.94784858 142.0
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