CID 5709773

Einecs 266-996-6

Structural Information

Molecular Formula
C23H21N2OS
SMILES
CC[N+]1=C(SC2=C1C3=CC=CC=C3C=C2)/C=C/N(C4=CC=CC=C4)C(=O)C
InChI
InChI=1S/C23H21N2OS/c1-3-24-22(15-16-25(17(2)26)19-10-5-4-6-11-19)27-21-14-13-18-9-7-8-12-20(18)23(21)24/h4-16H,3H2,1-2H3/q+1
InChIKey
CFUAFFODEUIDEQ-UHFFFAOYSA-N
Compound name
N-[(E)-2-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)ethenyl]-N-phenylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

373.13745 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.14473 192.4
[M+Na]+ 396.12667 200.8
[M-H]- 372.13017 201.4
[M+NH4]+ 391.17127 207.6
[M+K]+ 412.10061 188.8
[M+H-H2O]+ 356.13471 186.3
[M+HCOO]- 418.13565 209.7
[M+CH3COO]- 432.15130 214.7
[M+Na-2H]- 394.11212 196.3
[M]+ 373.13690 196.6
[M]- 373.13800 196.6
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.