CID 16074448

1,2,5-benzothiadiazepin-4(5h)-thione, 8-chloro-2,3-dihydro-3-methyl-2-[(2,6-difluorophenyl)-methyl]-, 1,1-dioxide

Structural Information

Molecular Formula
C16H13ClF2N2O2S2
SMILES
CC1C(=S)NC2=C(C=C(C=C2)Cl)S(=O)(=O)N1CC3=C(C=CC=C3F)F
InChI
InChI=1S/C16H13ClF2N2O2S2/c1-9-16(24)20-14-6-5-10(17)7-15(14)25(22,23)21(9)8-11-12(18)3-2-4-13(11)19/h2-7,9H,8H2,1H3,(H,20,24)
InChIKey
GUSQAGVPTRCYOL-UHFFFAOYSA-N
Compound name
8-chloro-2-[(2,6-difluorophenyl)methyl]-3-methyl-1,1-dioxo-3,5-dihydro-1lambda6,2,5-benzothiadiazepine-4-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

402.0075 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.01478 178.3
[M+Na]+ 424.99672 188.8
[M-H]- 401.00022 180.4
[M+NH4]+ 420.04132 190.2
[M+K]+ 440.97066 184.9
[M+H-H2O]+ 385.00476 170.1
[M+HCOO]- 447.00570 178.8
[M+CH3COO]- 461.02135 186.8
[M+Na-2H]- 422.98217 177.1
[M]+ 402.00695 176.8
[M]- 402.00805 176.8
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

No patent data available for this compound.