CID 3087139

Brn 5982003

Structural Information

Molecular Formula
C14H9N3O2S2
SMILES
C1=CC=C(C=C1)C2=CC3=C(S2)C(=NS3(=O)=O)N4C=CC=N4
InChI
InChI=1S/C14H9N3O2S2/c18-21(19)12-9-11(10-5-2-1-3-6-10)20-13(12)14(16-21)17-8-4-7-15-17/h1-9H
InChIKey
CQEZQMFCTWBKHV-UHFFFAOYSA-N
Compound name
5-phenyl-3-pyrazol-1-ylthieno[2,3-d][1,2]thiazole 1,1-dioxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

315.0136 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.02088 168.5
[M+Na]+ 338.00282 185.1
[M-H]- 314.00632 179.0
[M+NH4]+ 333.04742 189.5
[M+K]+ 353.97676 180.0
[M+H-H2O]+ 298.01086 164.0
[M+HCOO]- 360.01180 185.8
[M+CH3COO]- 374.02745 183.0
[M+Na-2H]- 335.98827 168.6
[M]+ 315.01305 177.1
[M]- 315.01415 177.1
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.