101389-34-8 (C23H28N4O6S)

Structural Information

Molecular Formula

SMILES

COC1=CC=CC=C1N2CCN(CC2)CCN3C(=O)NC4=CC5=C(C=C4S3(=O)=O)OCCCO5

InChI

InChI=1S/C23H28N4O6S/c1-31-19-6-3-2-5-18(19)26-10-7-25(8-11-26)9-12-27-23(28)24-17-15-20-21(33-14-4-13-32-20)16-22(17)34(27,29)30/h2-3,5-6,15-16H,4,7-14H2,1H3,(H,24,28)

InChIKey

XKOFWTSBRWQMHU-UHFFFAOYSA-N

Compound name

2-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1,1-dioxo-4,7,8,9-tetrahydro-[1,4]dioxepino[2,3-g][1,2,4]benzothiadiazin-3-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]+	489.180216	215.4
[M+Na]+	511.162158	220.0
[M-H]-	487.165664	220.6
[M+NH4]+	506.206763	217.1
[M+K]+	527.136098	220.7
[M+H-H2O]+	471.170200	202.5
[M+HCOO]-	533.171141	216.0
[M+CH3COO]-	547.186791	219.7
[M+Na-2H]-	509.147606	215.3
[M]+	488.17239142	211.9
[M]-	488.17348858	211.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.180216

215.4

[M+Na]+

511.162158

220.0

[M-H]-

487.165664

220.6

[M+NH4]+

506.206763

217.1

[M+K]+

527.136098

220.7

[M+H-H2O]+

471.170200

202.5

[M+HCOO]-

533.171141

216.0

[M+CH3COO]-

547.186791

219.7

[M+Na-2H]-

509.147606

215.3

[M]+

488.17239142

211.9

[M]-

488.17348858

211.9

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

101389-34-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe