CID 3708790

540498-84-8

Structural Information

Molecular Formula
C14H18BrN5OS
SMILES
CC(C)(C)C1=NN=C(N1N)SCC(=O)NC2=CC=C(C=C2)Br
InChI
InChI=1S/C14H18BrN5OS/c1-14(2,3)12-18-19-13(20(12)16)22-8-11(21)17-10-6-4-9(15)5-7-10/h4-7H,8,16H2,1-3H3,(H,17,21)
InChIKey
BDOABZHJXPPRHU-UHFFFAOYSA-N
Compound name
2-[(4-amino-5-tert-butyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-bromophenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

383.04153 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.04881 172.5
[M+Na]+ 406.03075 184.0
[M-H]- 382.03425 178.5
[M+NH4]+ 401.07535 186.6
[M+K]+ 422.00469 170.4
[M+H-H2O]+ 366.03879 170.2
[M+HCOO]- 428.03973 186.2
[M+CH3COO]- 442.05538 215.6
[M+Na-2H]- 404.01620 175.2
[M]+ 383.04098 192.9
[M]- 383.04208 192.9
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.