CID 119006

36528-80-0

Structural Information

Molecular Formula
C32H35N2S2
SMILES
CCN1C2=CC=CC=C2SC1=CC3=CC(=CC=CC=CC4=[N+](C5=CC=CC=C5S4)CC)CC(C3)(C)C
InChI
InChI=1S/C32H35N2S2/c1-5-33-26-15-10-12-17-28(26)35-30(33)19-9-7-8-14-24-20-25(23-32(3,4)22-24)21-31-34(6-2)27-16-11-13-18-29(27)36-31/h7-21H,5-6,22-23H2,1-4H3/q+1
InChIKey
RBBJPNDDQCXWCS-UHFFFAOYSA-N
Compound name
3-ethyl-2-[[3-[5-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)penta-2,4-dienylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-1,3-benzothiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

511.22415 Da
Monoisotopic Mass

9.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 512.23143 229.7
[M+Na]+ 534.21337 238.6
[M-H]- 510.21687 237.9
[M+NH4]+ 529.25797 242.5
[M+K]+ 550.18731 221.9
[M+H-H2O]+ 494.22141 224.2
[M+HCOO]- 556.22235 236.0
[M+CH3COO]- 570.23800 236.3
[M+Na-2H]- 532.19882 225.0
[M]+ 511.22360 231.7
[M]- 511.22470 231.7
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.