CID 29095

1-ethyl-2-((1-ethylnaphtho(1,2-d)thiazolin-2-ylidene)methyl)naphtho(1,2-d)thiazolium iodide

Structural Information

Molecular Formula
C27H23N2S2
SMILES
CCN1C(=CC2=[N+](C3=C(S2)C=CC4=CC=CC=C43)CC)SC5=C1C6=CC=CC=C6C=C5
InChI
InChI=1S/C27H23N2S2/c1-3-28-24(30-22-15-13-18-9-5-7-11-20(18)26(22)28)17-25-29(4-2)27-21-12-8-6-10-19(21)14-16-23(27)31-25/h5-17H,3-4H2,1-2H3/q+1
InChIKey
FNCLETKAWAMMEK-UHFFFAOYSA-N
Compound name
1-ethyl-2-[(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]benzo[e][1,3]benzothiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

439.13028 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.13756 205.7
[M+Na]+ 462.11950 218.9
[M-H]- 438.12300 214.7
[M+NH4]+ 457.16410 221.7
[M+K]+ 478.09344 204.3
[M+H-H2O]+ 422.12754 201.6
[M+HCOO]- 484.12848 215.5
[M+CH3COO]- 498.14413 215.5
[M+Na-2H]- 460.10495 207.9
[M]+ 439.12973 212.5
[M]- 439.13083 212.5
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.