CID 210227

2-(p-(dimethylamino)phenyl)-3,4-dimethyl-5-octyl-thiazolium iodide

Structural Information

Molecular Formula
C21H33N2S
SMILES
CCCCCCCCC1=C([N+](=C(S1)C2=CC=C(C=C2)N(C)C)C)C
InChI
InChI=1S/C21H33N2S/c1-6-7-8-9-10-11-12-20-17(2)23(5)21(24-20)18-13-15-19(16-14-18)22(3)4/h13-16H,6-12H2,1-5H3/q+1
InChIKey
UOPSFOHFMNTQTJ-UHFFFAOYSA-N
Compound name
4-(3,4-dimethyl-5-octyl-1,3-thiazol-3-ium-2-yl)-N,N-dimethylaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

345.23645 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.24373 187.3
[M+Na]+ 368.22567 193.9
[M-H]- 344.22917 194.2
[M+NH4]+ 363.27027 202.7
[M+K]+ 384.19961 183.4
[M+H-H2O]+ 328.23371 181.4
[M+HCOO]- 390.23465 204.8
[M+CH3COO]- 404.25030 215.3
[M+Na-2H]- 366.21112 185.6
[M]+ 345.23590 193.0
[M]- 345.23700 193.0
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.