CID 655116

3-[(5-bromo-furan-2-carbonyl)-amino]-propionic acid

Structural Information

Molecular Formula
C8H8BrNO4
SMILES
C1=C(OC(=C1)Br)C(=O)NCCC(=O)O
InChI
InChI=1S/C8H8BrNO4/c9-6-2-1-5(14-6)8(13)10-4-3-7(11)12/h1-2H,3-4H2,(H,10,13)(H,11,12)
InChIKey
NHXAFGFCGBWIKP-UHFFFAOYSA-N
Compound name
3-[(5-bromofuran-2-carbonyl)amino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

0
Patents

260.96368 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.97096 149.9
[M+Na]+ 283.95290 159.9
[M-H]- 259.95640 155.4
[M+NH4]+ 278.99750 169.3
[M+K]+ 299.92684 150.6
[M+H-H2O]+ 243.96094 149.1
[M+HCOO]- 305.96188 170.5
[M+CH3COO]- 319.97753 189.5
[M+Na-2H]- 281.93835 154.6
[M]+ 260.96313 169.5
[M]- 260.96423 169.5
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

No patent data available for this compound.