CID 4726

Penflutizide

Structural Information

Molecular Formula
C13H18F3N3O4S2
SMILES
CCCCCC1NC2=C(C=C(C(=C2)C(F)(F)F)S(=O)(=O)N)S(=O)(=O)N1
InChI
InChI=1S/C13H18F3N3O4S2/c1-2-3-4-5-12-18-9-6-8(13(14,15)16)10(24(17,20)21)7-11(9)25(22,23)19-12/h6-7,12,18-19H,2-5H2,1H3,(H2,17,20,21)
InChIKey
AKHXXQAIVSMYIS-UHFFFAOYSA-N
Compound name
1,1-dioxo-3-pentyl-6-(trifluoromethyl)-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine-7-sulfonamide
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

14
References

2216
Patents

401.0691 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.076376 181.3
[M+Na]+ 424.058318 189.1
[M-H]- 400.061824 174.6
[M+NH4]+ 419.102923 191.2
[M+K]+ 440.032258 181.3
[M+H-H2O]+ 384.066360 173.7
[M+HCOO]- 446.067301 180.7
[M+CH3COO]- 460.082951 212.8
[M+Na-2H]- 422.043766 184.1
[M]+ 401.06855142 177.9
[M]- 401.06964858 177.9
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

patents stripe