PubChemLite - 1,2,5-benzothiadiazepin-4(5h)-one, 8-chloro-2,3-dihydro-3-methyl-2-[(2,6-difluorophenyl)-methyl]-, 1,1-dioxide (C16H13ClF2N2O3S)

Structural Information

Molecular Formula

SMILES

CC1C(=O)NC2=C(C=C(C=C2)Cl)S(=O)(=O)N1CC3=C(C=CC=C3F)F

InChI

InChI=1S/C16H13ClF2N2O3S/c1-9-16(22)20-14-6-5-10(17)7-15(14)25(23,24)21(9)8-11-12(18)3-2-4-13(11)19/h2-7,9H,8H2,1H3,(H,20,22)

InChIKey

CYSWAPZPQMBGPS-UHFFFAOYSA-N

Compound name

8-chloro-2-[(2,6-difluorophenyl)methyl]-3-methyl-1,1-dioxo-3,5-dihydro-1lambda6,2,5-benzothiadiazepin-4-one

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	387.03761	176.1
[M+Na]+	409.01955	187.8
[M-H]-	385.02305	179.2
[M+NH4]+	404.06415	188.8
[M+K]+	424.99349	185.2
[M+H-H2O]+	369.02759	167.3
[M+HCOO]-	431.02853	182.2
[M+CH3COO]-	445.04418	185.8
[M+Na-2H]-	407.00500	176.4
[M]+	386.02978	175.4
[M]-	386.03088	175.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

387.03761

176.1

[M+Na]+

409.01955

187.8

[M-H]-

385.02305

179.2

[M+NH4]+

404.06415

188.8

[M+K]+

424.99349

185.2

[M+H-H2O]+

369.02759

167.3

[M+HCOO]-

431.02853

182.2

[M+CH3COO]-

445.04418

185.8

[M+Na-2H]-

407.00500

176.4

[M]+

386.02978

175.4

[M]-

386.03088

175.4

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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