CID 9803008

Schembl6815987

Structural Information

Molecular Formula
C15H11BrN6OS2
SMILES
C1=CC(=CC=C1NC(=O)C2=CSN=N2)NC(=S)NC3=CC(=CN=C3)Br
InChI
InChI=1S/C15H11BrN6OS2/c16-9-5-12(7-17-6-9)20-15(24)19-11-3-1-10(2-4-11)18-14(23)13-8-25-22-21-13/h1-8H,(H,18,23)(H2,19,20,24)
InChIKey
BYSNXYDAYPFEJV-UHFFFAOYSA-N
Compound name
N-[4-[(5-bromopyridin-3-yl)carbamothioylamino]phenyl]thiadiazole-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

27
Patents

433.9619 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.96918 165.2
[M+Na]+ 456.95112 176.1
[M-H]- 432.95462 174.0
[M+NH4]+ 451.99572 176.9
[M+K]+ 472.92506 160.9
[M+H-H2O]+ 416.95916 163.0
[M+HCOO]- 478.96010 177.5
[M+CH3COO]- 492.97575 176.9
[M+Na-2H]- 454.93657 170.9
[M]+ 433.96135 183.7
[M]- 433.96245 183.7
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