CID 10411184

155863-02-8

Structural Information

Molecular Formula
C20H18N3O2S
SMILES
C1CC2=C(C=CC(=C2)C3=NC=C(O3)C4=CC=[N+](C=C4)CCN=C=S)OC1
InChI
InChI=1S/C20H18N3O2S/c26-14-21-7-10-23-8-5-15(6-9-23)19-13-22-20(25-19)17-3-4-18-16(12-17)2-1-11-24-18/h3-6,8-9,12-13H,1-2,7,10-11H2/q+1
InChIKey
ATSCLCQDEFKDRW-UHFFFAOYSA-N
Compound name
2-(3,4-dihydro-2H-chromen-6-yl)-5-[1-(2-isothiocyanatoethyl)pyridin-1-ium-4-yl]-1,3-oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

364.11197 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.11925 180.3
[M+Na]+ 387.10119 197.6
[M+NH4]+ 382.14579 189.7
[M+K]+ 403.07513 189.5
[M-H]- 363.10469 191.1
[M+Na-2H]- 385.08664 189.4
[M]+ 364.11142 186.8
[M]- 364.11252 186.8
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.