CID 13781971

(2z)-3-ethyl-2-[[(3z)-3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-5-methoxy-1,3-benzothiazole;4-methylbenzenesulfonate

Structural Information

Molecular Formula
C29H33N2OS2
SMILES
CCN\1C2=C(C=CC(=C2)OC)S/C1=C\C3=C/C(=C\C4=[N+](C5=CC=CC=C5S4)CC)/CC(C3)(C)C
InChI
InChI=1S/C29H33N2OS2/c1-6-30-23-10-8-9-11-25(23)33-27(30)15-20-14-21(19-29(3,4)18-20)16-28-31(7-2)24-17-22(32-5)12-13-26(24)34-28/h8-17H,6-7,18-19H2,1-5H3/q+1
InChIKey
NOEUHRMWFLKSHD-UHFFFAOYSA-N
Compound name
(2Z)-3-ethyl-2-[[(3Z)-3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-5-methoxy-1,3-benzothiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

489.20343 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 490.21071 213.1
[M+Na]+ 512.19265 229.3
[M+NH4]+ 507.23725 224.4
[M+K]+ 528.16659 217.3
[M-H]- 488.19615 221.0
[M+Na-2H]- 510.17810 220.9
[M]+ 489.20288 219.4
[M]- 489.20398 219.4
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.