CID 6444338

Quaternium 73

Structural Information

Molecular Formula
C23H39N2S2
SMILES
CCCCCCCN\1C(=CS/C1=C/C2=[N+](C(=CS2)C)CCCCCCC)C
InChI
InChI=1S/C23H39N2S2/c1-5-7-9-11-13-15-24-20(3)18-26-22(24)17-23-25(21(4)19-27-23)16-14-12-10-8-6-2/h17-19H,5-16H2,1-4H3/q+1
InChIKey
WDUDHDNQGNWNCF-UHFFFAOYSA-N
Compound name
(2E)-3-heptyl-2-[(3-heptyl-4-methyl-1,3-thiazol-3-ium-2-yl)methylidene]-4-methyl-1,3-thiazole
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

4125
Patents

407.25546 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.26274 199.8
[M+Na]+ 430.24468 206.4
[M-H]- 406.24818 203.6
[M+NH4]+ 425.28928 213.6
[M+K]+ 446.21862 193.8
[M+H-H2O]+ 390.25272 194.9
[M+HCOO]- 452.25366 208.6
[M+CH3COO]- 466.26931 218.7
[M+Na-2H]- 428.23013 192.5
[M]+ 407.25491 205.8
[M]- 407.25601 205.8
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