CID 1676107

Dtxsid60885830

Structural Information

Molecular Formula
C21H21N2OS
SMILES
CC[N+]1=C(SC2=CC=CC=C21)/C=C/C=C/N(C3=CC=CC=C3)C(=O)C
InChI
InChI=1S/C21H21N2OS/c1-3-22-19-13-7-8-14-20(19)25-21(22)15-9-10-16-23(17(2)24)18-11-5-4-6-12-18/h4-16H,3H2,1-2H3/q+1
InChIKey
HGMUBLQOIQNRPO-UHFFFAOYSA-N
Compound name
N-[(1E,3E)-4-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)buta-1,3-dienyl]-N-phenylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

8
Patents

349.13745 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.14473 187.1
[M+Na]+ 372.12667 194.8
[M-H]- 348.13017 195.1
[M+NH4]+ 367.17127 202.4
[M+K]+ 388.10061 182.9
[M+H-H2O]+ 332.13471 181.2
[M+HCOO]- 394.13565 205.6
[M+CH3COO]- 408.15130 208.2
[M+Na-2H]- 370.11212 189.6
[M]+ 349.13690 190.7
[M]- 349.13800 190.7
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