CID 2799227

Oprea1_001410

Structural Information

Molecular Formula
C17H13N3O5S
SMILES
C1=CC=C(C(=C1)C(=O)NCC2=CC=CS2)NC(=O)C3=CC=C(O3)[N+](=O)[O-]
InChI
InChI=1S/C17H13N3O5S/c21-16(18-10-11-4-3-9-26-11)12-5-1-2-6-13(12)19-17(22)14-7-8-15(25-14)20(23)24/h1-9H,10H2,(H,18,21)(H,19,22)
InChIKey
VSEXHBGLDRHTAG-UHFFFAOYSA-N
Compound name
5-nitro-N-[2-(thiophen-2-ylmethylcarbamoyl)phenyl]furan-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

371.0576 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.064876 185.2
[M+Na]+ 394.046818 189.9
[M-H]- 370.050324 196.6
[M+NH4]+ 389.091423 197.6
[M+K]+ 410.020758 183.3
[M+H-H2O]+ 354.054860 181.7
[M+HCOO]- 416.055801 208.5
[M+CH3COO]- 430.071451 208.6
[M+Na-2H]- 392.032266 188.2
[M]+ 371.05705142 187.3
[M]- 371.05814858 187.3
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.