CID 10291607

Schembl7161373

Structural Information

Molecular Formula
C18H16N4O2S
SMILES
C1=CC(=CN=C1)CNC(=S)NC2=CC=C(C=C2)NC(=O)C3=CC=CO3
InChI
InChI=1S/C18H16N4O2S/c23-17(16-4-2-10-24-16)21-14-5-7-15(8-6-14)22-18(25)20-12-13-3-1-9-19-11-13/h1-11H,12H2,(H,21,23)(H2,20,22,25)
InChIKey
XMXVFASAWNZGGL-UHFFFAOYSA-N
Compound name
N-[4-(pyridin-3-ylmethylcarbamothioylamino)phenyl]furan-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

38
Patents

352.0994 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.10668 181.2
[M+Na]+ 375.08862 186.3
[M-H]- 351.09212 190.4
[M+NH4]+ 370.13322 192.3
[M+K]+ 391.06256 181.9
[M+H-H2O]+ 335.09666 171.9
[M+HCOO]- 397.09760 201.2
[M+CH3COO]- 411.11325 191.1
[M+Na-2H]- 373.07407 184.3
[M]+ 352.09885 181.7
[M]- 352.09995 181.7
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

patents stripe