81761-83-3 (C26H31N5O3S)

Structural Information

Molecular Formula

SMILES

CN1C2=C(C3=CC=CC=C3S1(=O)=O)N(N=C2C(=O)NCCCNC4CCCCC4)C5=CC=CC=C5

InChI

InChI=1S/C26H31N5O3S/c1-30-25-23(26(32)28-18-10-17-27-19-11-4-2-5-12-19)29-31(20-13-6-3-7-14-20)24(25)21-15-8-9-16-22(21)35(30,33)34/h3,6-9,13-16,19,27H,2,4-5,10-12,17-18H2,1H3,(H,28,32)

InChIKey

QDGDNXSMLUMLEZ-UHFFFAOYSA-N

Compound name

N-[3-(cyclohexylamino)propyl]-4-methyl-5,5-dioxo-1-phenylpyrazolo[4,3-c][1,2]benzothiazine-3-carboxamide

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]+	494.222026	213.3
[M+Na]+	516.203968	218.3
[M-H]-	492.207474	219.4
[M+NH4]+	511.248573	221.4
[M+K]+	532.177908	211.4
[M+H-H2O]+	476.212010	202.5
[M+HCOO]-	538.212951	222.8
[M+CH3COO]-	552.228601	219.2
[M+Na-2H]-	514.189416	214.4
[M]+	493.21420142	213.2
[M]-	493.21529858	213.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

494.222026

213.3

[M+Na]+

516.203968

218.3

[M-H]-

492.207474

219.4

[M+NH4]+

511.248573

221.4

[M+K]+

532.177908

211.4

[M+H-H2O]+

476.212010

202.5

[M+HCOO]-

538.212951

222.8

[M+CH3COO]-

552.228601

219.2

[M+Na-2H]-

514.189416

214.4

[M]+

493.21420142

213.2

[M]-

493.21529858

213.2

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

81761-83-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe