CID 9888582

N-[4-[[5-(trifluoromethyl)-3-pyridyl]carbamothioylamino]phenyl]thiadiazole-4-carboxamide

Structural Information

Molecular Formula
C16H11F3N6OS2
SMILES
C1=CC(=CC=C1NC(=O)C2=CSN=N2)NC(=S)NC3=CN=CC(=C3)C(F)(F)F
InChI
InChI=1S/C16H11F3N6OS2/c17-16(18,19)9-5-12(7-20-6-9)23-15(27)22-11-3-1-10(2-4-11)21-14(26)13-8-28-25-24-13/h1-8H,(H,21,26)(H2,22,23,27)
InChIKey
VDOIYEHMZCAWPL-UHFFFAOYSA-N
Compound name
N-[4-[[5-(trifluoromethyl)pyridin-3-yl]carbamothioylamino]phenyl]thiadiazole-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

31
Patents

424.0388 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.04608 185.9
[M+Na]+ 447.02802 193.5
[M-H]- 423.03152 188.1
[M+NH4]+ 442.07262 193.4
[M+K]+ 463.00196 185.2
[M+H-H2O]+ 407.03606 174.6
[M+HCOO]- 469.03700 194.6
[M+CH3COO]- 483.05265 224.6
[M+Na-2H]- 445.01347 187.8
[M]+ 424.03825 182.8
[M]- 424.03935 182.8
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.