CID 89330

20387-34-2

Structural Information

Molecular Formula
C24H27N2S2
SMILES
CCN1C2=C(C=CC(=C2)C)SC1=CC(=CC3=[N+](C4=C(S3)C=CC(=C4)C)CC)C
InChI
InChI=1S/C24H27N2S2/c1-6-25-19-12-16(3)8-10-21(19)27-23(25)14-18(5)15-24-26(7-2)20-13-17(4)9-11-22(20)28-24/h8-15H,6-7H2,1-5H3/q+1
InChIKey
CSOJCLDDFYLOFU-UHFFFAOYSA-N
Compound name
3-ethyl-2-[3-(3-ethyl-5-methyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-5-methyl-1,3-benzothiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

407.16156 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.16884 199.6
[M+Na]+ 430.15078 210.8
[M-H]- 406.15428 206.7
[M+NH4]+ 425.19538 215.5
[M+K]+ 446.12472 197.0
[M+H-H2O]+ 390.15882 196.3
[M+HCOO]- 452.15976 208.4
[M+CH3COO]- 466.17541 217.9
[M+Na-2H]- 428.13623 196.2
[M]+ 407.16101 205.0
[M]- 407.16211 205.0
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.