PubChemLite - (s)-1-(3-(((4-amino-2,2-dioxido-1h-benzo[c][1,2,6]thiadiazin-5-yl)oxy)methyl)piperidin-1-yl)-3-methylbutan-1-one (C18H26N4O4S)

Structural Information

Molecular Formula

SMILES

CC(C)CC(=O)N1CCC[C@@H](C1)COC2=CC=CC3=C2C(=NS(=O)(=O)N3)N

InChI

InChI=1S/C18H26N4O4S/c1-12(2)9-16(23)22-8-4-5-13(10-22)11-26-15-7-3-6-14-17(15)18(19)21-27(24,25)20-14/h3,6-7,12-13,20H,4-5,8-11H2,1-2H3,(H2,19,21)/t13-/m0/s1

InChIKey

WATMWKUPIIWAGO-ZDUSSCGKSA-N

Compound name

1-[(3S)-3-[(4-amino-2,2-dioxo-1H-2lambda6,1,3-benzothiadiazin-5-yl)oxymethyl]piperidin-1-yl]-3-methylbutan-1-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]+	395.17476	189.9
[M+Na]+	417.15670	194.9
[M-H]-	393.16020	190.4
[M+NH4]+	412.20130	199.0
[M+K]+	433.13064	190.1
[M+H-H2O]+	377.16474	181.3
[M+HCOO]-	439.16568	196.1
[M+CH3COO]-	453.18133	218.9
[M+Na-2H]-	415.14215	189.5
[M]+	394.16693	188.3
[M]-	394.16803	188.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

395.17476

189.9

[M+Na]+

417.15670

194.9

[M-H]-

393.16020

190.4

[M+NH4]+

412.20130

199.0

[M+K]+

433.13064

190.1

[M+H-H2O]+

377.16474

181.3

[M+HCOO]-

439.16568

196.1

[M+CH3COO]-

453.18133

218.9

[M+Na-2H]-

415.14215

189.5

[M]+

394.16693

188.3

[M]-

394.16803

188.3

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

(s)-1-(3-(((4-amino-2,2-dioxido-1h-benzo[c][1,2,6]thiadiazin-5-yl)oxy)methyl)piperidin-1-yl)-3-methylbutan-1-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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