PubChemLite - 346-18-9 (C11H13ClF3N3O4S3)

Structural Information

Molecular Formula

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

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]+	439.97818	180.4
[M+Na]+	461.96012	189.0
[M-H]-	437.96362	174.7
[M+NH4]+	457.00472	190.1
[M+K]+	477.93406	179.8
[M+H-H2O]+	421.96816	174.4
[M+HCOO]-	483.96910	172.1
[M+CH3COO]-	497.98475	218.4
[M+Na-2H]-	459.94557	184.0
[M]+	438.97035	179.5
[M]-	438.97145	179.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

439.97818

180.4

[M+Na]+

461.96012

189.0

[M-H]-

437.96362

174.7

[M+NH4]+

457.00472

190.1

[M+K]+

477.93406

179.8

[M+H-H2O]+

421.96816

174.4

[M+HCOO]-

483.96910

172.1

[M+CH3COO]-

497.98475

218.4

[M+Na-2H]-

459.94557

184.0

[M]+

438.97035

179.5

[M]-

438.97145

179.5

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

346-18-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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