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 148.5
[M+Na]+ 252.07772 155.0
[M-H]- 228.08122 151.1
[M+NH4]+ 247.12232 164.6
[M+K]+ 268.05166 155.4
[M+H-H2O]+ 212.08576 139.8
[M+HCOO]- 274.08670 160.7
[M+CH3COO]- 288.10235 159.0
[M+Na-2H]- 250.06317 148.9
[M]+ 229.08795 143.5
[M]- 229.08905 143.5
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.