CID 9905904

Schembl7166487

Structural Information

Molecular Formula
C16H13N5O2S
SMILES
C1=COC(=C1)C(=O)NC2=CC=C(C=C2)NC(=S)NC3=NC=NC=C3
InChI
InChI=1S/C16H13N5O2S/c22-15(13-2-1-9-23-13)19-11-3-5-12(6-4-11)20-16(24)21-14-7-8-17-10-18-14/h1-10H,(H,19,22)(H2,17,18,20,21,24)
InChIKey
OTEWLZBULJSJMK-UHFFFAOYSA-N
Compound name
N-[4-(pyrimidin-4-ylcarbamothioylamino)phenyl]furan-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

28
Patents

339.079 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.08628 175.7
[M+Na]+ 362.06822 181.8
[M-H]- 338.07172 184.1
[M+NH4]+ 357.11282 186.0
[M+K]+ 378.04216 177.5
[M+H-H2O]+ 322.07626 166.1
[M+HCOO]- 384.07720 195.2
[M+CH3COO]- 398.09285 185.8
[M+Na-2H]- 360.05367 179.9
[M]+ 339.07845 176.0
[M]- 339.07955 176.0
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