CID 395047

Nsc699231

Structural Information

Molecular Formula
C15H18N2O4S2
SMILES
CCC1=NN(C2=C1CS(=O)(=O)CC2)S(=O)(=O)C3=CC=C(C=C3)C
InChI
InChI=1S/C15H18N2O4S2/c1-3-14-13-10-22(18,19)9-8-15(13)17(16-14)23(20,21)12-6-4-11(2)5-7-12/h4-7H,3,8-10H2,1-2H3
InChIKey
ZNPSDLALNKGEQY-UHFFFAOYSA-N
Compound name
3-ethyl-1-(4-methylphenyl)sulfonyl-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole 5,5-dioxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

354.0708 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.07808 178.6
[M+Na]+ 377.06002 189.6
[M-H]- 353.06352 183.8
[M+NH4]+ 372.10462 194.8
[M+K]+ 393.03396 184.2
[M+H-H2O]+ 337.06806 173.1
[M+HCOO]- 399.06900 187.5
[M+CH3COO]- 413.08465 206.6
[M+Na-2H]- 375.04547 180.9
[M]+ 354.07025 183.9
[M]- 354.07135 183.9
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.