PubChemLite - Jq49ap2pmy (C22H23ClN6S2)

Structural Information

Molecular Formula

SMILES

CC1=NN=C2N1C3=C(C4=C(S3)CN(CC4)C(=S)NC(C)C)C(=NC2)C5=CC=CC=C5Cl

InChI

InChI=1S/C22H23ClN6S2/c1-12(2)25-22(30)28-9-8-15-17(11-28)31-21-19(15)20(14-6-4-5-7-16(14)23)24-10-18-27-26-13(3)29(18)21/h4-7,12H,8-11H2,1-3H3,(H,25,30)

InChIKey

YFURNKUHTQBWJK-UHFFFAOYSA-N

Compound name

9-(2-chlorophenyl)-3-methyl-N-propan-2-yl-17-thia-2,4,5,8,14-pentazatetracyclo[8.7.0.02,6.011,16]heptadeca-1(10),3,5,8,11(16)-pentaene-14-carbothioamide

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]+	471.11870	209.1
[M+Na]+	493.10064	220.7
[M-H]-	469.10414	214.6
[M+NH4]+	488.14524	219.6
[M+K]+	509.07458	216.5
[M+H-H2O]+	453.10868	200.9
[M+HCOO]-	515.10962	209.8
[M+CH3COO]-	529.12527	216.6
[M+Na-2H]-	491.08609	205.4
[M]+	470.11087	212.8
[M]-	470.11197	212.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.11870

209.1

[M+Na]+

493.10064

220.7

[M-H]-

469.10414

214.6

[M+NH4]+

488.14524

219.6

[M+K]+

509.07458

216.5

[M+H-H2O]+

453.10868

200.9

[M+HCOO]-

515.10962

209.8

[M+CH3COO]-

529.12527

216.6

[M+Na-2H]-

491.08609

205.4

[M]+

470.11087

212.8

[M]-

470.11197

212.8

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

Jq49ap2pmy

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe