CID 132313724

2126178-00-3

Structural Information

Molecular Formula
C9H15N3O2S
SMILES
CN1C=C(C=N1)C2CS(=O)(=O)CCCN2
InChI
InChI=1S/C9H15N3O2S/c1-12-6-8(5-11-12)9-7-15(13,14)4-2-3-10-9/h5-6,9-10H,2-4,7H2,1H3
InChIKey
MBPKFCOSKDMZAO-UHFFFAOYSA-N
Compound name
3-(1-methylpyrazol-4-yl)-1,4-thiazepane 1,1-dioxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

229.0885 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.09578 148.7
[M+Na]+ 252.07772 157.0
[M+NH4]+ 247.12232 155.9
[M+K]+ 268.05166 151.9
[M-H]- 228.08122 148.8
[M+Na-2H]- 250.06317 153.9
[M]+ 229.08795 150.2
[M]- 229.08905 150.2
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.