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]+ 512.231426 229.7
[M+Na]+ 534.213368 238.6
[M-H]- 510.216874 237.9
[M+NH4]+ 529.257973 242.5
[M+K]+ 550.187308 221.9
[M+H-H2O]+ 494.221410 224.2
[M+HCOO]- 556.222351 236.0
[M+CH3COO]- 570.238001 236.3
[M+Na-2H]- 532.198816 225.0
[M]+ 511.22360142 231.7
[M]- 511.22469858 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.