CID 71439713

Dtxsid10887147

Structural Information

Molecular Formula
C25H25N2S2
SMILES
CC1=CSC(=CC=CC2=[N+](C(=CS2)C)CC3=CC=CC=C3)N1CC4=CC=CC=C4
InChI
InChI=1S/C25H25N2S2/c1-20-18-28-24(26(20)16-22-10-5-3-6-11-22)14-9-15-25-27(21(2)19-29-25)17-23-12-7-4-8-13-23/h3-15,18-19H,16-17H2,1-2H3/q+1
InChIKey
SCKCTEAJQWUABB-UHFFFAOYSA-N
Compound name
3-benzyl-2-[3-(3-benzyl-4-methyl-1,3-thiazol-3-ium-2-yl)prop-2-enylidene]-4-methyl-1,3-thiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

417.1459 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.15318 203.3
[M+Na]+ 440.13512 212.6
[M-H]- 416.13862 214.3
[M+NH4]+ 435.17972 215.8
[M+K]+ 456.10906 197.8
[M+H-H2O]+ 400.14316 197.6
[M+HCOO]- 462.14410 214.9
[M+CH3COO]- 476.15975 214.8
[M+Na-2H]- 438.12057 198.7
[M]+ 417.14535 204.6
[M]- 417.14645 204.6
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

No patent data available for this compound.