PubChemLite - Nsc676444 (C22H23ClN2O5S)

Structural Information

Molecular Formula

SMILES

C1CCC2=C(C1)C(=C(C(=S)N2C3C(C(C(C(O3)CO)O)O)O)C#N)C4=CC=C(C=C4)Cl

InChI

InChI=1S/C22H23ClN2O5S/c23-12-7-5-11(6-8-12)17-13-3-1-2-4-15(13)25(22(31)14(17)9-24)21-20(29)19(28)18(27)16(10-26)30-21/h5-8,16,18-21,26-29H,1-4,10H2

InChIKey

CDGNAJQMMNFZRS-UHFFFAOYSA-N

Compound name

4-(4-chlorophenyl)-2-sulfanylidene-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-5,6,7,8-tetrahydroquinoline-3-carbonitrile

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]+	463.10890	209.0
[M+Na]+	485.09084	219.1
[M-H]-	461.09434	212.5
[M+NH4]+	480.13544	214.5
[M+K]+	501.06478	210.5
[M+H-H2O]+	445.09888	196.4
[M+HCOO]-	507.09982	206.8
[M+CH3COO]-	521.11547	214.2
[M+Na-2H]-	483.07629	205.1
[M]+	462.10107	203.8
[M]-	462.10217	203.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

463.10890

209.0

[M+Na]+

485.09084

219.1

[M-H]-

461.09434

212.5

[M+NH4]+

480.13544

214.5

[M+K]+

501.06478

210.5

[M+H-H2O]+

445.09888

196.4

[M+HCOO]-

507.09982

206.8

[M+CH3COO]-

521.11547

214.2

[M+Na-2H]-

483.07629

205.1

[M]+

462.10107

203.8

[M]-

462.10217

203.8

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

Nsc676444

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe