PubChemLite - Tibezonium (C28H32N3S2)

Structural Information

Molecular Formula

SMILES

CC[N+](C)(CC)CCSC1=NC2=CC=CC=C2N=C(C1)C3=CC=C(C=C3)SC4=CC=CC=C4

InChI

InChI=1S/C28H32N3S2/c1-4-31(3,5-2)19-20-32-28-21-27(29-25-13-9-10-14-26(25)30-28)22-15-17-24(18-16-22)33-23-11-7-6-8-12-23/h6-18H,4-5,19-21H2,1-3H3/q+1

InChIKey

MAJFXTGRPADJLU-UHFFFAOYSA-N

Compound name

diethyl-methyl-[2-[[2-(4-phenylsulfanylphenyl)-3H-1,5-benzodiazepin-4-yl]sulfanyl]ethyl]azanium

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]+	475.21105	219.7
[M+Na]+	497.19299	223.9
[M-H]-	473.19649	227.9
[M+NH4]+	492.23759	226.3
[M+K]+	513.16693	215.1
[M+H-H2O]+	457.20103	211.8
[M+HCOO]-	519.20197	227.7
[M+CH3COO]-	533.21762	232.0
[M+Na-2H]-	495.17844	222.6
[M]+	474.20322	219.2
[M]-	474.20432	219.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.21105

219.7

[M+Na]+

497.19299

223.9

[M-H]-

473.19649

227.9

[M+NH4]+

492.23759

226.3

[M+K]+

513.16693

215.1

[M+H-H2O]+

457.20103

211.8

[M+HCOO]-

519.20197

227.7

[M+CH3COO]-

533.21762

232.0

[M+Na-2H]-

495.17844

222.6

[M]+

474.20322

219.2

[M]-

474.20432

219.2

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

Tibezonium

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe