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 220.9
[M+Na]+ 512.19265 230.8
[M-H]- 488.19615 230.0
[M+NH4]+ 507.23725 234.7
[M+K]+ 528.16659 216.4
[M+H-H2O]+ 472.20069 216.1
[M+HCOO]- 534.20163 227.9
[M+CH3COO]- 548.21728 228.8
[M+Na-2H]- 510.17810 217.6
[M]+ 489.20288 225.3
[M]- 489.20398 225.3
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.