PubChemLite - 539809-04-6 (C30H24N4OS3)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)SCC2=NN=C(N2C3=CC=CC=C3)SCC(=O)N4C5=CC=CC=C5SC6=CC=CC=C64

InChI

InChI=1S/C30H24N4OS3/c1-21-15-17-23(18-16-21)36-19-28-31-32-30(33(28)22-9-3-2-4-10-22)37-20-29(35)34-24-11-5-7-13-26(24)38-27-14-8-6-12-25(27)34/h2-18H,19-20H2,1H3

InChIKey

WUPSWORCJILCKW-UHFFFAOYSA-N

Compound name

2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenothiazin-10-ylethanone

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]+	553.11848	220.4
[M+Na]+	575.10042	230.3
[M-H]-	551.10392	227.8
[M+NH4]+	570.14502	224.8
[M+K]+	591.07436	219.1
[M+H-H2O]+	535.10846	212.0
[M+HCOO]-	597.10940	221.5
[M+CH3COO]-	611.12505	226.1
[M+Na-2H]-	573.08587	220.6
[M]+	552.11065	223.7
[M]-	552.11175	223.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

553.11848

220.4

[M+Na]+

575.10042

230.3

[M-H]-

551.10392

227.8

[M+NH4]+

570.14502

224.8

[M+K]+

591.07436

219.1

[M+H-H2O]+

535.10846

212.0

[M+HCOO]-

597.10940

221.5

[M+CH3COO]-

611.12505

226.1

[M+Na-2H]-

573.08587

220.6

[M]+

552.11065

223.7

[M]-

552.11175

223.7

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

539809-04-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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