PubChemLite - 9-[(4-chlorophenyl)methyl]-3,6-bis(2-diethylaminoethylsulfanyl)xanthen-9-ol (C32H41ClN2O2S2)

Structural Information

Molecular Formula

SMILES

CCN(CC)CCSC1=CC2=C(C=C1)C(C3=C(O2)C=C(C=C3)SCCN(CC)CC)(CC4=CC=C(C=C4)Cl)O

InChI

InChI=1S/C32H41ClN2O2S2/c1-5-34(6-2)17-19-38-26-13-15-28-30(21-26)37-31-22-27(39-20-18-35(7-3)8-4)14-16-29(31)32(28,36)23-24-9-11-25(33)12-10-24/h9-16,21-22,36H,5-8,17-20,23H2,1-4H3

InChIKey

DSLSWALECSMEEP-UHFFFAOYSA-N

Compound name

9-[(4-chlorophenyl)methyl]-3,6-bis[2-(diethylamino)ethylsulfanyl]xanthen-9-ol

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]+	585.23708	235.6
[M+Na]+	607.21902	239.2
[M-H]-	583.22252	242.4
[M+NH4]+	602.26362	243.3
[M+K]+	623.19296	232.9
[M+H-H2O]+	567.22706	226.5
[M+HCOO]-	629.22800	238.0
[M+CH3COO]-	643.24365	263.3
[M+Na-2H]-	605.20447	236.1
[M]+	584.22925	246.8
[M]-	584.23035	246.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

585.23708

235.6

[M+Na]+

607.21902

239.2

[M-H]-

583.22252

242.4

[M+NH4]+

602.26362

243.3

[M+K]+

623.19296

232.9

[M+H-H2O]+

567.22706

226.5

[M+HCOO]-

629.22800

238.0

[M+CH3COO]-

643.24365

263.3

[M+Na-2H]-

605.20447

236.1

[M]+

584.22925

246.8

[M]-

584.23035

246.8

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

9-[(4-chlorophenyl)methyl]-3,6-bis(2-diethylaminoethylsulfanyl)xanthen-9-ol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe