CID 11377023

Albitiazolium

Structural Information

Molecular Formula
C24H42N2O2S2
SMILES
CC1=C(SC=[N+]1CCCCCCCCCCCC[N+]2=CSC(=C2C)CCO)CCO
InChI
InChI=1S/C24H42N2O2S2/c1-21-23(13-17-27)29-19-25(21)15-11-9-7-5-3-4-6-8-10-12-16-26-20-30-24(14-18-28)22(26)2/h19-20,27-28H,3-18H2,1-2H3/q+2
InChIKey
UZPXHZIQHWKNPF-UHFFFAOYSA-N
Compound name
2-[3-[12-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-3-yl]dodecyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethanol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

21
References

40
Patents

454.26877 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.27605 208.6
[M+Na]+ 477.25799 214.0
[M-H]- 453.26149 210.2
[M+NH4]+ 472.30259 218.3
[M+K]+ 493.23193 195.4
[M+H-H2O]+ 437.26603 206.0
[M+HCOO]- 499.26697 216.5
[M+CH3COO]- 513.28262 215.0
[M+Na-2H]- 475.24344 205.3
[M]+ 454.26822 215.2
[M]- 454.26932 215.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe