CID 3109774

327043-28-7

Structural Information

Molecular Formula
C7H6BrNO4
SMILES
C1=C(OC(=C1)Br)C(=O)NCC(=O)O
InChI
InChI=1S/C7H6BrNO4/c8-5-2-1-4(13-5)7(12)9-3-6(10)11/h1-2H,3H2,(H,9,12)(H,10,11)
InChIKey
PJNCOIIIVHJMLY-UHFFFAOYSA-N
Compound name
2-[(5-bromofuran-2-carbonyl)amino]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

46
Patents

246.94801 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.95529 145.2
[M+Na]+ 269.93723 155.7
[M-H]- 245.94073 150.9
[M+NH4]+ 264.98183 165.2
[M+K]+ 285.91117 146.5
[M+H-H2O]+ 229.94527 144.6
[M+HCOO]- 291.94621 166.1
[M+CH3COO]- 305.96186 186.6
[M+Na-2H]- 267.92268 150.5
[M]+ 246.94746 164.4
[M]- 246.94856 164.4
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

patents stripe