CID 29041

Einecs 242-229-0

Structural Information

Molecular Formula
C29H25N2S2
SMILES
CCN1C(=CC=CC2=[N+](C3=C(S2)C=CC4=CC=CC=C43)CC)SC5=C1C6=CC=CC=C6C=C5
InChI
InChI=1S/C29H25N2S2/c1-3-30-26(32-24-18-16-20-10-5-7-12-22(20)28(24)30)14-9-15-27-31(4-2)29-23-13-8-6-11-21(23)17-19-25(29)33-27/h5-19H,3-4H2,1-2H3/q+1
InChIKey
FOVRUURWYRILTB-UHFFFAOYSA-N
Compound name
1-ethyl-2-[3-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)prop-2-enylidene]benzo[e][1,3]benzothiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

39
Patents

465.1459 Da
Monoisotopic Mass

8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 466.15318 203.8
[M+Na]+ 488.13512 223.7
[M+NH4]+ 483.17972 215.7
[M+K]+ 504.10906 211.4
[M-H]- 464.13862 212.4
[M+Na-2H]- 486.12057 211.7
[M]+ 465.14535 210.9
[M]- 465.14645 210.9
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

patents stripe