CID 5487960

117457-83-7

Structural Information

Molecular Formula
C12H9N3O5S
SMILES
C1=CC(=CC=C1NC(=S)NC(=O)C2=COC(=C2)[N+](=O)[O-])O
InChI
InChI=1S/C12H9N3O5S/c16-9-3-1-8(2-4-9)13-12(21)14-11(17)7-5-10(15(18)19)20-6-7/h1-6,16H,(H2,13,14,17,21)
InChIKey
CQCPQMQDNUKNDJ-UHFFFAOYSA-N
Compound name
N-[(4-hydroxyphenyl)carbamothioyl]-5-nitrofuran-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

307.0263 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.03358 165.1
[M+Na]+ 330.01552 169.7
[M-H]- 306.01902 171.5
[M+NH4]+ 325.06012 178.0
[M+K]+ 345.98946 163.0
[M+H-H2O]+ 290.02356 162.1
[M+HCOO]- 352.02450 185.0
[M+CH3COO]- 366.04015 194.7
[M+Na-2H]- 328.00097 169.1
[M]+ 307.02575 163.7
[M]- 307.02685 163.7
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.