CID 103558

51943-58-9

Structural Information

Molecular Formula
C18H21N2OS
SMILES
CCN1C2=CC=CC=C2OC1=CC=CC3=[N+](C(=CS3)C)CC
InChI
InChI=1S/C18H21N2OS/c1-4-19-14(3)13-22-18(19)12-8-11-17-20(5-2)15-9-6-7-10-16(15)21-17/h6-13H,4-5H2,1-3H3/q+1
InChIKey
XUJVAMZSWWYULR-UHFFFAOYSA-N
Compound name
3-ethyl-2-[3-(3-ethyl-4-methyl-1,3-thiazol-3-ium-2-yl)prop-2-enylidene]-1,3-benzoxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

313.13745 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.14473 176.8
[M+Na]+ 336.12667 187.0
[M-H]- 312.13017 183.6
[M+NH4]+ 331.17127 193.5
[M+K]+ 352.10061 176.6
[M+H-H2O]+ 296.13471 173.0
[M+HCOO]- 358.13565 192.1
[M+CH3COO]- 372.15130 197.9
[M+Na-2H]- 334.11212 176.6
[M]+ 313.13690 180.4
[M]- 313.13800 180.4
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.