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]+ 211.10120 144.6
[M+Na]+ 233.08314 150.3
[M-H]- 209.08664 145.8
[M+NH4]+ 228.12774 161.0
[M+K]+ 249.05708 150.9
[M+H-H2O]+ 193.09118 135.8
[M+HCOO]- 255.09212 157.1
[M+CH3COO]- 269.10777 155.0
[M+Na-2H]- 231.06859 145.3
[M]+ 210.09337 139.5
[M]- 210.09447 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.