CID 726376

N-[(4-chlorophenyl)carbamothioyl]furan-2-carboxamide

Structural Information

Molecular Formula
C12H9ClN2O2S
SMILES
C1=COC(=C1)C(=O)NC(=S)NC2=CC=C(C=C2)Cl
InChI
InChI=1S/C12H9ClN2O2S/c13-8-3-5-9(6-4-8)14-12(18)15-11(16)10-2-1-7-17-10/h1-7H,(H2,14,15,16,18)
InChIKey
PDPPVIICILSBPL-UHFFFAOYSA-N
Compound name
N-[(4-chlorophenyl)carbamothioyl]furan-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

280.00732 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.01460 163.0
[M+Na]+ 302.99654 170.8
[M-H]- 279.00004 171.0
[M+NH4]+ 298.04114 180.1
[M+K]+ 318.97048 166.6
[M+H-H2O]+ 263.00458 157.0
[M+HCOO]- 325.00552 179.0
[M+CH3COO]- 339.02117 196.6
[M+Na-2H]- 300.98199 164.8
[M]+ 280.00677 166.0
[M]- 280.00787 166.0
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