PubChemLite - (3s)-3-cyclopentyl-6-methyl-7-[(4-methylpiperazin-1-yl)sulfonyl]-3,4-dihydro-2h-1,2,4-benzothiadiazine 1,1-dioxide (C18H28N4O4S2)

Structural Information

Molecular Formula

SMILES

CC1=CC2=C(C=C1S(=O)(=O)N3CCN(CC3)C)S(=O)(=O)N[C@H](N2)C4CCCC4

InChI

InChI=1S/C18H28N4O4S2/c1-13-11-15-17(27(23,24)20-18(19-15)14-5-3-4-6-14)12-16(13)28(25,26)22-9-7-21(2)8-10-22/h11-12,14,18-20H,3-10H2,1-2H3/t18-/m0/s1

InChIKey

CUMKMTBOHBENJI-SFHVURJKSA-N

Compound name

(3S)-3-cyclopentyl-6-methyl-7-(4-methylpiperazin-1-yl)sulfonyl-3,4-dihydro-2H-1lambda6,2,4-benzothiadiazine 1,1-dioxide

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]+	429.16248	198.0
[M+Na]+	451.14442	203.9
[M-H]-	427.14792	198.8
[M+NH4]+	446.18902	206.3
[M+K]+	467.11836	197.0
[M+H-H2O]+	411.15246	191.6
[M+HCOO]-	473.15340	195.1
[M+CH3COO]-	487.16905	203.3
[M+Na-2H]-	449.12987	195.9
[M]+	428.15465	193.1
[M]-	428.15575	193.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

429.16248

198.0

[M+Na]+

451.14442

203.9

[M-H]-

427.14792

198.8

[M+NH4]+

446.18902

206.3

[M+K]+

467.11836

197.0

[M+H-H2O]+

411.15246

191.6

[M+HCOO]-

473.15340

195.1

[M+CH3COO]-

487.16905

203.3

[M+Na-2H]-

449.12987

195.9

[M]+

428.15465

193.1

[M]-

428.15575

193.1

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

(3s)-3-cyclopentyl-6-methyl-7-[(4-methylpiperazin-1-yl)sulfonyl]-3,4-dihydro-2h-1,2,4-benzothiadiazine 1,1-dioxide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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