PubChemLite - 105219-70-3 (C22H23N5O2S)

Structural Information

Molecular Formula

SMILES

CC1=NN=C2N1C3=C(C=C(S3)CCC(=O)N4CCOCC4)C(=NC2)C5=CC=CC=C5

InChI

InChI=1S/C22H23N5O2S/c1-15-24-25-19-14-23-21(16-5-3-2-4-6-16)18-13-17(30-22(18)27(15)19)7-8-20(28)26-9-11-29-12-10-26/h2-6,13H,7-12,14H2,1H3

InChIKey

LVMXDNUPNOMOCJ-UHFFFAOYSA-N

Compound name

3-(13-methyl-7-phenyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl)-1-morpholin-4-ylpropan-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]+	422.16454	201.0
[M+Na]+	444.14648	209.8
[M-H]-	420.14998	208.9
[M+NH4]+	439.19108	208.9
[M+K]+	460.12042	207.6
[M+H-H2O]+	404.15452	190.4
[M+HCOO]-	466.15546	210.1
[M+CH3COO]-	480.17111	209.0
[M+Na-2H]-	442.13193	197.7
[M]+	421.15671	202.0
[M]-	421.15781	202.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

422.16454

201.0

[M+Na]+

444.14648

209.8

[M-H]-

420.14998

208.9

[M+NH4]+

439.19108

208.9

[M+K]+

460.12042

207.6

[M+H-H2O]+

404.15452

190.4

[M+HCOO]-

466.15546

210.1

[M+CH3COO]-

480.17111

209.0

[M+Na-2H]-

442.13193

197.7

[M]+

421.15671

202.0

[M]-

421.15781

202.0

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

105219-70-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe