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]+ 230.095776 148.5
[M+Na]+ 252.077718 155.0
[M-H]- 228.081224 151.1
[M+NH4]+ 247.122323 164.6
[M+K]+ 268.051658 155.4
[M+H-H2O]+ 212.085760 139.8
[M+HCOO]- 274.086701 160.7
[M+CH3COO]- 288.102351 159.0
[M+Na-2H]- 250.063166 148.9
[M]+ 229.08795142 143.5
[M]- 229.08904858 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.