PubChemLite - Brn 5360513 (C24H32N2O2S2)

Structural Information

Molecular Formula

SMILES

CN(C)CC1=CC=C(O1)CSCC2=CC=C(C=C2)CSCC3=CC=C(O3)CN(C)C

InChI

InChI=1S/C24H32N2O2S2/c1-25(2)13-21-9-11-23(27-21)17-29-15-19-5-7-20(8-6-19)16-30-18-24-12-10-22(28-24)14-26(3)4/h5-12H,13-18H2,1-4H3

InChIKey

BKKRKDDJCRFGHJ-UHFFFAOYSA-N

Compound name

1-[5-[[4-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanylmethyl]phenyl]methylsulfanylmethyl]furan-2-yl]-N,N-dimethylmethanamine

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]+	445.19780	213.1
[M+Na]+	467.17974	220.1
[M-H]-	443.18324	227.0
[M+NH4]+	462.22434	225.5
[M+K]+	483.15368	217.5
[M+H-H2O]+	427.18778	205.7
[M+HCOO]-	489.18872	230.0
[M+CH3COO]-	503.20437	238.1
[M+Na-2H]-	465.16519	209.2
[M]+	444.18997	225.4
[M]-	444.19107	225.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

445.19780

213.1

[M+Na]+

467.17974

220.1

[M-H]-

443.18324

227.0

[M+NH4]+

462.22434

225.5

[M+K]+

483.15368

217.5

[M+H-H2O]+

427.18778

205.7

[M+HCOO]-

489.18872

230.0

[M+CH3COO]-

503.20437

238.1

[M+Na-2H]-

465.16519

209.2

[M]+

444.18997

225.4

[M]-

444.19107

225.4

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

Brn 5360513

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe