CID 3006465

Chembl98161

Structural Information

Molecular Formula
C18H15N3O2S
SMILES
C1=CC=C(C=C1)NC(=S)NC2=CC=C(C=C2)NC(=O)C3=CC=CO3
InChI
InChI=1S/C18H15N3O2S/c22-17(16-7-4-12-23-16)19-14-8-10-15(11-9-14)21-18(24)20-13-5-2-1-3-6-13/h1-12H,(H,19,22)(H2,20,21,24)
InChIKey
WBBGZIDRERLKGM-UHFFFAOYSA-N
Compound name
N-[4-(phenylcarbamothioylamino)phenyl]furan-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

38
Patents

337.0885 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.09578 178.3
[M+Na]+ 360.07772 183.4
[M-H]- 336.08122 188.8
[M+NH4]+ 355.12232 191.3
[M+K]+ 376.05166 179.2
[M+H-H2O]+ 320.08576 169.8
[M+HCOO]- 382.08670 199.5
[M+CH3COO]- 396.10235 188.8
[M+Na-2H]- 358.06317 181.2
[M]+ 337.08795 178.3
[M]- 337.08905 178.3
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

patents stripe