CID 2804858

4-tert-butyl-4h-1,2,4-triazole-3-thiol

Structural Information

Molecular Formula
C6H11N3S
SMILES
CC(C)(C)N1C=NNC1=S
InChI
InChI=1S/C6H11N3S/c1-6(2,3)9-4-7-8-5(9)10/h4H,1-3H3,(H,8,10)
InChIKey
REKNDUSQAVVPII-UHFFFAOYSA-N
Compound name
4-tert-butyl-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

43
Patents

157.06737 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 158.074646 133.8
[M+Na]+ 180.056588 144.4
[M-H]- 156.060094 133.1
[M+NH4]+ 175.101193 153.2
[M+K]+ 196.030528 141.3
[M+H-H2O]+ 140.064630 127.8
[M+HCOO]- 202.065571 148.2
[M+CH3COO]- 216.081221 171.8
[M+Na-2H]- 178.042036 136.5
[M]+ 157.06682142 134.3
[M]- 157.06791858 134.3
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

patents stripe