CID 415677

Thioflavin s2

Structural Information

Molecular Formula
C25H25N3O3S3
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

compound 2d structure
2
Annotation Hits

1676
References

4
Patents

511.1058 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 512.11308 206.8
[M+Na]+ 534.09502 224.7
[M+NH4]+ 529.13962 216.2
[M+K]+ 550.06896 216.9
[M-H]- 510.09852 215.7
[M+Na-2H]- 532.08047 215.8
[M]+ 511.10525 214.1
[M]- 511.10635 214.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe