CID 5045487

2-{5h,6h,7h,8h,9h-[1,2,4]triazolo[4,3-a]azepin-3-yl}ethanethioamide

Structural Information

Molecular Formula
C9H14N4S
SMILES
C1CCC2=NN=C(N2CC1)CC(=S)N
InChI
InChI=1S/C9H14N4S/c10-7(14)6-9-12-11-8-4-2-1-3-5-13(8)9/h1-6H2,(H2,10,14)
InChIKey
UMNVTKLSSGIMAN-UHFFFAOYSA-N
Compound name
2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)ethanethioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

210.09392 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.101196 144.6
[M+Na]+ 233.083138 150.3
[M-H]- 209.086644 145.8
[M+NH4]+ 228.127743 161.0
[M+K]+ 249.057078 150.9
[M+H-H2O]+ 193.091180 135.8
[M+HCOO]- 255.092121 157.1
[M+CH3COO]- 269.107771 155.0
[M+Na-2H]- 231.068586 145.3
[M]+ 210.09337142 139.5
[M]- 210.09446858 139.5
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.