CID 16729259

Chembl242996

Structural Information

Molecular Formula
C15H14N6O2S2
SMILES
CC(=O)NC1=NC(=CS1)CC2=NNC(=S)N2NC(=O)C3=CC=CC=C3
InChI
InChI=1S/C15H14N6O2S2/c1-9(22)16-14-17-11(8-25-14)7-12-18-19-15(24)21(12)20-13(23)10-5-3-2-4-6-10/h2-6,8H,7H2,1H3,(H,19,24)(H,20,23)(H,16,17,22)
InChIKey
QABMZNIZCUUCAD-UHFFFAOYSA-N
Compound name
N-[3-[(2-acetamido-1,3-thiazol-4-yl)methyl]-5-sulfanylidene-1H-1,2,4-triazol-4-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

374.06198 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.06926 181.8
[M+Na]+ 397.05120 192.1
[M-H]- 373.05470 187.5
[M+NH4]+ 392.09580 192.3
[M+K]+ 413.02514 184.7
[M+H-H2O]+ 357.05924 174.3
[M+HCOO]- 419.06018 194.6
[M+CH3COO]- 433.07583 191.5
[M+Na-2H]- 395.03665 180.3
[M]+ 374.06143 184.9
[M]- 374.06253 184.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.