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]+ 308.033576 165.1
[M+Na]+ 330.015518 169.7
[M-H]- 306.019024 171.5
[M+NH4]+ 325.060123 178.0
[M+K]+ 345.989458 163.0
[M+H-H2O]+ 290.023560 162.1
[M+HCOO]- 352.024501 185.0
[M+CH3COO]- 366.040151 194.7
[M+Na-2H]- 328.000966 169.1
[M]+ 307.02575142 163.7
[M]- 307.02684858 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.