CID 871923

Chembl363713

Structural Information

Molecular Formula
C11H7BrN2O4
SMILES
C1=CC(=CC(=C1)Br)NC(=O)C2=CC=C(O2)[N+](=O)[O-]
InChI
InChI=1S/C11H7BrN2O4/c12-7-2-1-3-8(6-7)13-11(15)9-4-5-10(18-9)14(16)17/h1-6H,(H,13,15)
InChIKey
SDJZUFQFORLTGO-UHFFFAOYSA-N
Compound name
N-(3-bromophenyl)-5-nitrofuran-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

3
Patents

309.95892 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.96620 162.5
[M+Na]+ 332.94814 172.0
[M-H]- 308.95164 172.6
[M+NH4]+ 327.99274 179.8
[M+K]+ 348.92208 158.6
[M+H-H2O]+ 292.95618 164.9
[M+HCOO]- 354.95712 186.3
[M+CH3COO]- 368.97277 194.4
[M+Na-2H]- 330.93359 169.9
[M]+ 309.95837 181.0
[M]- 309.95947 181.0
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