CID 5270930

5-(6,7,8,9-tetrahydro-5h-[1,2,4]triazolo[1,5-a]azepin-2-ylmethyl)-3h-1,3,4-oxadiazole-2-thione

Structural Information

Molecular Formula
C10H13N5OS
SMILES
C1CCC2=NC(=NN2CC1)CC3=NNC(=S)O3
InChI
InChI=1S/C10H13N5OS/c17-10-13-12-9(16-10)6-7-11-8-4-2-1-3-5-15(8)14-7/h1-6H2,(H,13,17)
InChIKey
SZABMTPBVGJZEO-UHFFFAOYSA-N
Compound name
5-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-ylmethyl)-3H-1,3,4-oxadiazole-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

251.08408 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.09136 153.6
[M+Na]+ 274.07330 163.7
[M-H]- 250.07680 156.7
[M+NH4]+ 269.11790 166.7
[M+K]+ 290.04724 163.1
[M+H-H2O]+ 234.08134 143.6
[M+HCOO]- 296.08228 165.9
[M+CH3COO]- 310.09793 164.5
[M+Na-2H]- 272.05875 153.9
[M]+ 251.08353 152.4
[M]- 251.08463 152.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.