CID 10411184

1-(2-isothiocyanatoethyl)-4-[2-(3,4-dihydro-2h-1-benzopyran-6-yl)-5-oxazolyl]pyridinium bromide

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 186.6
[M+Na]+ 387.10119 194.6
[M-H]- 363.10469 197.3
[M+NH4]+ 382.14579 196.9
[M+K]+ 403.07513 185.0
[M+H-H2O]+ 347.10923 179.6
[M+HCOO]- 409.11017 201.9
[M+CH3COO]- 423.12582 209.4
[M+Na-2H]- 385.08664 191.5
[M]+ 364.11142 188.3
[M]- 364.11252 188.3
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.