PubChemLite - 1841460-82-9 (C23H15N7S2)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)CN2C(=NN=C2SC3=NC=NC4=C3SC5=C4C=CC=N5)C6=CC=NC=C6

InChI

InChI=1S/C23H15N7S2/c1-2-5-15(6-3-1)13-30-20(16-8-11-24-12-9-16)28-29-23(30)32-22-19-18(26-14-27-22)17-7-4-10-25-21(17)31-19/h1-12,14H,13H2

InChIKey

CBBXTGWSGPEJEE-UHFFFAOYSA-N

Compound name

6-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

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]+	454.09032	198.4
[M+Na]+	476.07226	214.6
[M-H]-	452.07576	206.6
[M+NH4]+	471.11686	205.3
[M+K]+	492.04620	203.8
[M+H-H2O]+	436.08030	189.9
[M+HCOO]-	498.08124	208.5
[M+CH3COO]-	512.09689	207.9
[M+Na-2H]-	474.05771	200.4
[M]+	453.08249	205.8
[M]-	453.08359	205.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

454.09032

198.4

[M+Na]+

476.07226

214.6

[M-H]-

452.07576

206.6

[M+NH4]+

471.11686

205.3

[M+K]+

492.04620

203.8

[M+H-H2O]+

436.08030

189.9

[M+HCOO]-

498.08124

208.5

[M+CH3COO]-

512.09689

207.9

[M+Na-2H]-

474.05771

200.4

[M]+

453.08249

205.8

[M]-

453.08359

205.8

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

1841460-82-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe