CID 165693553

3-(4-bromofuran-2-yl)propanoic acid

Structural Information

Molecular Formula
C7H7BrO3
SMILES
C1=C(OC=C1Br)CCC(=O)O
InChI
InChI=1S/C7H7BrO3/c8-5-3-6(11-4-5)1-2-7(9)10/h3-4H,1-2H2,(H,9,10)
InChIKey
ZCHCBTRTPMJITD-UHFFFAOYSA-N
Compound name
3-(4-bromofuran-2-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

217.95786 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 218.96514 139.6
[M+Na]+ 240.94708 151.3
[M-H]- 216.95058 145.4
[M+NH4]+ 235.99168 161.4
[M+K]+ 256.92102 142.2
[M+H-H2O]+ 200.95512 140.2
[M+HCOO]- 262.95606 160.3
[M+CH3COO]- 276.97171 180.6
[M+Na-2H]- 238.93253 145.8
[M]+ 217.95731 159.8
[M]- 217.95841 159.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.