CID 5708462

103686-16-4

Structural Information

Molecular Formula
C7H5BrO2S
SMILES
C1=C(SC=C1Br)/C=C/C(=O)O
InChI
InChI=1S/C7H5BrO2S/c8-5-3-6(11-4-5)1-2-7(9)10/h1-4H,(H,9,10)/b2-1+
InChIKey
VHKFUECAKTYKCR-OWOJBTEDSA-N
Compound name
(E)-3-(4-bromothiophen-2-yl)prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

131
Patents

231.91936 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.92664 136.1
[M+Na]+ 254.90858 149.1
[M-H]- 230.91208 141.9
[M+NH4]+ 249.95318 159.5
[M+K]+ 270.88252 137.1
[M+H-H2O]+ 214.91662 137.3
[M+HCOO]- 276.91756 153.0
[M+CH3COO]- 290.93321 180.8
[M+Na-2H]- 252.89403 139.3
[M]+ 231.91881 156.1
[M]- 231.91991 156.1
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