PubChemLite - 53829-18-8 (C32H39ClN2OS2)

Structural Information

Molecular Formula

SMILES

CCN(CC)CCSC1=CC2=C(C=C1)C(=CC3=CC=C(C=C3)Cl)C4=C(O2)C=C(C=C4)SCCN(CC)CC

InChI

InChI=1S/C32H39ClN2OS2/c1-5-34(6-2)17-19-37-26-13-15-28-30(21-24-9-11-25(33)12-10-24)29-16-14-27(23-32(29)36-31(28)22-26)38-20-18-35(7-3)8-4/h9-16,21-23H,5-8,17-20H2,1-4H3

InChIKey

DZVIKTNYKHQGPH-UHFFFAOYSA-N

Compound name

2-[9-[(4-chlorophenyl)methylidene]-6-[2-(diethylamino)ethylsulfanyl]xanthen-3-yl]sulfanyl-N,N-diethylethanamine

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]+	567.22652	236.4
[M+Na]+	589.20846	240.4
[M-H]-	565.21196	244.7
[M+NH4]+	584.25306	243.7
[M+K]+	605.18240	232.9
[M+H-H2O]+	549.21650	226.7
[M+HCOO]-	611.21744	240.2
[M+CH3COO]-	625.23309	262.8
[M+Na-2H]-	587.19391	234.7
[M]+	566.21869	246.7
[M]-	566.21979	246.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

567.22652

236.4

[M+Na]+

589.20846

240.4

[M-H]-

565.21196

244.7

[M+NH4]+

584.25306

243.7

[M+K]+

605.18240

232.9

[M+H-H2O]+

549.21650

226.7

[M+HCOO]-

611.21744

240.2

[M+CH3COO]-

625.23309

262.8

[M+Na-2H]-

587.19391

234.7

[M]+

566.21869

246.7

[M]-

566.21979

246.7

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

53829-18-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe