CID 6436411

4-bromocrotonic acid

Structural Information

Molecular Formula
C4H5BrO2
SMILES
C(/C=C/C(=O)O)Br
InChI
InChI=1S/C4H5BrO2/c5-3-1-2-4(6)7/h1-2H,3H2,(H,6,7)/b2-1+
InChIKey
DOTGZROJTAUYFQ-OWOJBTEDSA-N
Compound name
(E)-4-bromobut-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

12
References

1902
Patents

163.9473 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 164.954576 124.4
[M+Na]+ 186.936518 135.8
[M-H]- 162.940024 126.5
[M+NH4]+ 181.981123 147.8
[M+K]+ 202.910458 125.4
[M+H-H2O]+ 146.944560 125.6
[M+HCOO]- 208.945501 144.7
[M+CH3COO]- 222.961151 172.0
[M+Na-2H]- 184.921966 131.9
[M]+ 163.94675142 142.1
[M]- 163.94784858 142.1
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