PubChemLite - Thioflavin s (C25H25N3O3S3)

Structural Information

Molecular Formula

SMILES

CC1=C(C2=C(C=C1)[N+](=C(S2)C3=CC4=C(C=C3)[N+](=C(S4)C5=CC=C(C=C5)N(C)C)C)C)S(=O)(=O)O

InChI

InChI=1S/C25H24N3O3S3/c1-15-6-12-20-22(23(15)34(29,30)31)33-25(28(20)5)17-9-13-19-21(14-17)32-24(27(19)4)16-7-10-18(11-8-16)26(2)3/h6-14H,1-5H3/q+1/p+1

InChIKey

TZALECNALKOBPY-UHFFFAOYSA-O

Compound name

2-[2-[4-(dimethylamino)phenyl]-3-methyl-1,3-benzothiazol-3-ium-6-yl]-3,6-dimethyl-1,3-benzothiazol-3-ium-7-sulfonic acid

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]+	512.11308	219.3
[M+Na]+	534.09502	230.5
[M-H]-	510.09852	229.6
[M+NH4]+	529.13962	229.2
[M+K]+	550.06896	212.8
[M+H-H2O]+	494.10306	218.5
[M+HCOO]-	556.10400	225.4
[M+CH3COO]-	570.11965	228.6
[M+Na-2H]-	532.08047	224.9
[M]+	511.10525	225.8
[M]-	511.10635	225.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

512.11308

219.3

[M+Na]+

534.09502

230.5

[M-H]-

510.09852

229.6

[M+NH4]+

529.13962

229.2

[M+K]+

550.06896

212.8

[M+H-H2O]+

494.10306

218.5

[M+HCOO]-

556.10400

225.4

[M+CH3COO]-

570.11965

228.6

[M+Na-2H]-

532.08047

224.9

[M]+

511.10525

225.8

[M]-

511.10635

225.8

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

Thioflavin s

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe