CID 4870

Renese

Structural Information

Molecular Formula
C11H13ClF3N3O4S3
SMILES
CN1C(NC2=CC(=C(C=C2S1(=O)=O)S(=O)(=O)N)Cl)CSCC(F)(F)F
InChI
InChI=1S/C11H13ClF3N3O4S3/c1-18-10(4-23-5-11(13,14)15)17-7-2-6(12)8(24(16,19)20)3-9(7)25(18,21)22/h2-3,10,17H,4-5H2,1H3,(H2,16,19,20)
InChIKey
CYLWJCABXYDINA-UHFFFAOYSA-N
Compound name
6-chloro-2-methyl-1,1-dioxo-3-(2,2,2-trifluoroethylsulfanylmethyl)-3,4-dihydro-1lambda6,2,4-benzothiadiazine-7-sulfonamide
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

285
References

16985
Patents

438.9709 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.97818 186.9
[M+Na]+ 461.96012 191.6
[M+NH4]+ 457.00472 190.3
[M+K]+ 477.93406 183.2
[M-H]- 437.96362 180.8
[M+Na-2H]- 459.94557 186.9
[M]+ 438.97035 186.8
[M]- 438.97145 186.8
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