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]+ 261.970956 149.9
[M+Na]+ 283.952898 159.9
[M-H]- 259.956404 155.4
[M+NH4]+ 278.997503 169.3
[M+K]+ 299.926838 150.6
[M+H-H2O]+ 243.960940 149.1
[M+HCOO]- 305.961881 170.5
[M+CH3COO]- 319.977531 189.5
[M+Na-2H]- 281.938346 154.6
[M]+ 260.96313142 169.5
[M]- 260.96422858 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.