CID 9842342

Schembl6819274

Structural Information

Molecular Formula
C16H14N6OS2
SMILES
C1=CC(=CN=C1)CNC(=S)NC2=CC=C(C=C2)NC(=O)C3=CSN=N3
InChI
InChI=1S/C16H14N6OS2/c23-15(14-10-25-22-21-14)19-12-3-5-13(6-4-12)20-16(24)18-9-11-2-1-7-17-8-11/h1-8,10H,9H2,(H,19,23)(H2,18,20,24)
InChIKey
SHVAQVWIBIFSDJ-UHFFFAOYSA-N
Compound name
N-[4-(pyridin-3-ylmethylcarbamothioylamino)phenyl]thiadiazole-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

28
Patents

370.06705 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.07433 177.9
[M+Na]+ 393.05627 184.7
[M-H]- 369.05977 183.8
[M+NH4]+ 388.10087 187.5
[M+K]+ 409.03021 177.1
[M+H-H2O]+ 353.06431 168.8
[M+HCOO]- 415.06525 191.4
[M+CH3COO]- 429.08090 186.7
[M+Na-2H]- 391.04172 180.9
[M]+ 370.06650 177.8
[M]- 370.06760 177.8
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.