CID 170729

Benzothiazolium, 2-[2-(acetylphenylamino)ethenyl]-3-ethyl-

Structural Information

Molecular Formula
C19H19N2OS
SMILES
CC[N+]1=C(SC2=CC=CC=C21)C=CN(C3=CC=CC=C3)C(=O)C
InChI
InChI=1S/C19H19N2OS/c1-3-20-17-11-7-8-12-18(17)23-19(20)13-14-21(15(2)22)16-9-5-4-6-10-16/h4-14H,3H2,1-2H3/q+1
InChIKey
BGIJLSGWNSIFDW-UHFFFAOYSA-N
Compound name
N-[2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-N-phenylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

27
Patents

323.1218 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.12908 178.2
[M+Na]+ 346.11102 186.5
[M-H]- 322.11452 186.6
[M+NH4]+ 341.15562 194.6
[M+K]+ 362.08496 175.7
[M+H-H2O]+ 306.11906 172.6
[M+HCOO]- 368.12000 197.3
[M+CH3COO]- 382.13565 203.9
[M+Na-2H]- 344.09647 181.8
[M]+ 323.12125 182.0
[M]- 323.12235 182.0
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