CID 4057981

N-[5-(4-tert-butylphenyl)-1,2,4-thiadiazol-3-yl]-2-(1h-1,2,4-triazol-3-ylsulfanyl)acetamide

Structural Information

Molecular Formula
C16H18N6OS2
SMILES
CC(C)(C)C1=CC=C(C=C1)C2=NC(=NS2)NC(=O)CSC3=NC=NN3
InChI
InChI=1S/C16H18N6OS2/c1-16(2,3)11-6-4-10(5-7-11)13-20-14(22-25-13)19-12(23)8-24-15-17-9-18-21-15/h4-7,9H,8H2,1-3H3,(H,17,18,21)(H,19,22,23)
InChIKey
DDRZCSBCGLPYGY-UHFFFAOYSA-N
Compound name
N-[5-(4-tert-butylphenyl)-1,2,4-thiadiazol-3-yl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

374.09836 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.10564 184.3
[M+Na]+ 397.08758 195.0
[M-H]- 373.09108 188.6
[M+NH4]+ 392.13218 194.2
[M+K]+ 413.06152 188.0
[M+H-H2O]+ 357.09562 176.8
[M+HCOO]- 419.09656 193.9
[M+CH3COO]- 433.11221 193.7
[M+Na-2H]- 395.07303 183.4
[M]+ 374.09781 188.5
[M]- 374.09891 188.5
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.