CID 3860316

885458-95-7

Structural Information

Molecular Formula
C8H14ClN3O2S
SMILES
C1CCC2=NS(=O)(=O)NC(N2CC1)CCl
InChI
InChI=1S/C8H14ClN3O2S/c9-6-8-11-15(13,14)10-7-4-2-1-3-5-12(7)8/h8,11H,1-6H2
InChIKey
RBSGYWGUXYQIHZ-UHFFFAOYSA-N
Compound name
4-(chloromethyl)-4,6,7,8,9,10-hexahydro-3H-[1,2,4,6]thiatriazino[4,3-a]azepine 2,2-dioxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

251.04953 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.05681 147.6
[M+Na]+ 274.03875 155.0
[M-H]- 250.04225 147.2
[M+NH4]+ 269.08335 163.2
[M+K]+ 290.01269 154.4
[M+H-H2O]+ 234.04679 139.8
[M+HCOO]- 296.04773 152.4
[M+CH3COO]- 310.06338 157.3
[M+Na-2H]- 272.02420 151.0
[M]+ 251.04898 143.2
[M]- 251.05008 143.2
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.