105219-67-8 (C23H25ClN6OS)

Structural Information

Molecular Formula

SMILES

CC1=NN=C2N1C3=C(C=C(S3)CCC(=O)N4CCN(CC4)C)C(=NC2)C5=CC=CC=C5Cl

InChI

InChI=1S/C23H25ClN6OS/c1-15-26-27-20-14-25-22(17-5-3-4-6-19(17)24)18-13-16(32-23(18)30(15)20)7-8-21(31)29-11-9-28(2)10-12-29/h3-6,13H,7-12,14H2,1-2H3

InChIKey

GCDVEHQMQJSYBD-UHFFFAOYSA-N

Compound name

3-[7-(2-chlorophenyl)-13-methyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-4-yl]-1-(4-methylpiperazin-1-yl)propan-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]+	469.157176	212.3
[M+Na]+	491.139118	223.4
[M-H]-	467.142624	218.5
[M+NH4]+	486.183723	219.9
[M+K]+	507.113058	218.8
[M+H-H2O]+	451.147160	199.7
[M+HCOO]-	513.148101	216.1
[M+CH3COO]-	527.163751	219.5
[M+Na-2H]-	489.124566	206.7
[M]+	468.14935142	214.9
[M]-	468.15044858	214.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

469.157176

212.3

[M+Na]+

491.139118

223.4

[M-H]-

467.142624

218.5

[M+NH4]+

486.183723

219.9

[M+K]+

507.113058

218.8

[M+H-H2O]+

451.147160

199.7

[M+HCOO]-

513.148101

216.1

[M+CH3COO]-

527.163751

219.5

[M+Na-2H]-

489.124566

206.7

[M]+

468.14935142

214.9

[M]-

468.15044858

214.9

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

105219-67-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe