CID 946089

111252-31-4

Structural Information

Molecular Formula
C7H5BrO3
SMILES
C1=C(OC(=C1)Br)/C=C/C(=O)O
InChI
InChI=1S/C7H5BrO3/c8-6-3-1-5(11-6)2-4-7(9)10/h1-4H,(H,9,10)/b4-2+
InChIKey
IIMYTCICBUBFJH-DUXPYHPUSA-N
Compound name
(E)-3-(5-bromofuran-2-yl)prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

11
Patents

215.94221 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 216.94949 138.2
[M+Na]+ 238.93143 150.3
[M-H]- 214.93493 144.2
[M+NH4]+ 233.97603 160.1
[M+K]+ 254.90537 140.6
[M+H-H2O]+ 198.93947 139.0
[M+HCOO]- 260.94041 159.2
[M+CH3COO]- 274.95606 179.1
[M+Na-2H]- 236.91688 144.5
[M]+ 215.94166 157.7
[M]- 215.94276 157.7
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