CID 6913760

Hexafluoro phosphate

Structural Information

Molecular Formula
C24H23N2S2
SMILES
CCN\1C2=CC=CC=C2S/C1=C\C#C/C(=C\C3=[N+](C4=CC=CC=C4S3)CC)/C
InChI
InChI=1S/C24H23N2S2/c1-4-25-19-12-6-8-14-21(19)27-23(25)16-10-11-18(3)17-24-26(5-2)20-13-7-9-15-22(20)28-24/h6-9,12-17H,4-5H2,1-3H3/q+1
InChIKey
BZGNOUQFHFNZNB-UHFFFAOYSA-N
Compound name
(2Z)-3-ethyl-2-[(Z)-5-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)-4-methylpent-4-en-2-ynylidene]-1,3-benzothiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

403.13028 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.13756 211.9
[M+Na]+ 426.11950 225.3
[M-H]- 402.12300 216.3
[M+NH4]+ 421.16410 225.7
[M+K]+ 442.09344 208.9
[M+H-H2O]+ 386.12754 201.7
[M+HCOO]- 448.12848 215.9
[M+CH3COO]- 462.14413 219.0
[M+Na-2H]- 424.10495 207.5
[M]+ 403.12973 209.8
[M]- 403.13083 209.9
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.