CID 6912084

54849-70-6

Structural Information

Molecular Formula
C31H27N2OS2
SMILES
CCN\1C2=CC=CC=C2S/C1=C\C3=C/C(=C/C=C/C4=[N+](C5=CC=CC=C5S4)CC)/C6=CC=CC=C6O3
InChI
InChI=1S/C31H27N2OS2/c1-3-32-25-14-6-9-17-28(25)35-30(32)19-11-12-22-20-23(34-27-16-8-5-13-24(22)27)21-31-33(4-2)26-15-7-10-18-29(26)36-31/h5-21H,3-4H2,1-2H3/q+1
InChIKey
LUEKJXPHIWMZGW-UHFFFAOYSA-N
Compound name
(2Z)-3-ethyl-2-[[(4Z)-4-[(E)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]chromen-2-yl]methylidene]-1,3-benzothiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

507.1565 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 508.16378 225.6
[M+Na]+ 530.14572 236.0
[M-H]- 506.14922 236.1
[M+NH4]+ 525.19032 236.1
[M+K]+ 546.11966 221.4
[M+H-H2O]+ 490.15376 220.7
[M+HCOO]- 552.15470 232.9
[M+CH3COO]- 566.17035 233.2
[M+Na-2H]- 528.13117 223.9
[M]+ 507.15595 229.6
[M]- 507.15705 229.6
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.