CID 3750322

5h,6h,7h,8h,9h-[1,2,4]triazolo[4,3-a]azepine-3-thiol

Structural Information

Molecular Formula
C7H11N3S
SMILES
C1CCC2=NNC(=S)N2CC1
InChI
InChI=1S/C7H11N3S/c11-7-9-8-6-4-2-1-3-5-10(6)7/h1-5H2,(H,9,11)
InChIKey
LHTDDLHSHLGVMC-UHFFFAOYSA-N
Compound name
2,5,6,7,8,9-hexahydro-[1,2,4]triazolo[4,3-a]azepine-3-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

23
Patents

169.06737 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 170.074646 133.3
[M+Na]+ 192.056588 140.5
[M-H]- 168.060094 133.8
[M+NH4]+ 187.101193 151.2
[M+K]+ 208.030528 140.4
[M+H-H2O]+ 152.064630 125.6
[M+HCOO]- 214.065571 145.6
[M+CH3COO]- 228.081221 144.6
[M+Na-2H]- 190.042036 135.6
[M]+ 169.06682142 127.9
[M]- 169.06791858 127.9
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

patents stripe