CID 2356947

5-[3-(morpholine-4-sulfonyl)phenyl]-4-[4-(trifluoromethoxy)phenyl]-4h-1,2,4-triazole-3-thiol

Structural Information

Molecular Formula
C19H17F3N4O4S2
SMILES
C1COCCN1S(=O)(=O)C2=CC=CC(=C2)C3=NNC(=S)N3C4=CC=C(C=C4)OC(F)(F)F
InChI
InChI=1S/C19H17F3N4O4S2/c20-19(21,22)30-15-6-4-14(5-7-15)26-17(23-24-18(26)31)13-2-1-3-16(12-13)32(27,28)25-8-10-29-11-9-25/h1-7,12H,8-11H2,(H,24,31)
InChIKey
NXAPEHOWQKUBLO-UHFFFAOYSA-N
Compound name
3-(3-morpholin-4-ylsulfonylphenyl)-4-[4-(trifluoromethoxy)phenyl]-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

486.06433 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.07161 206.0
[M+Na]+ 509.05355 214.9
[M-H]- 485.05705 209.2
[M+NH4]+ 504.09815 208.4
[M+K]+ 525.02749 207.5
[M+H-H2O]+ 469.06159 195.2
[M+HCOO]- 531.06253 206.4
[M+CH3COO]- 545.07818 211.9
[M+Na-2H]- 507.03900 204.9
[M]+ 486.06378 203.3
[M]- 486.06488 203.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.