CID 10481303

155863-01-7

Structural Information

Molecular Formula
C25H20N3O2S
SMILES
C1CC2=C(C=CC(=C2)C3=NC=C(O3)C4=CC=[N+](C=C4)CC5=CC(=CC=C5)N=C=S)OC1
InChI
InChI=1S/C25H20N3O2S/c31-17-27-22-5-1-3-18(13-22)16-28-10-8-19(9-11-28)24-15-26-25(30-24)21-6-7-23-20(14-21)4-2-12-29-23/h1,3,5-11,13-15H,2,4,12,16H2/q+1
InChIKey
ABLGIPNTTBXOCN-UHFFFAOYSA-N
Compound name
2-(3,4-dihydro-2H-chromen-6-yl)-5-[1-[(3-isothiocyanatophenyl)methyl]pyridin-1-ium-4-yl]-1,3-oxazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

426.12762 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.13490 205.3
[M+Na]+ 449.11684 213.2
[M-H]- 425.12034 218.8
[M+NH4]+ 444.16144 212.5
[M+K]+ 465.09078 202.2
[M+H-H2O]+ 409.12488 196.8
[M+HCOO]- 471.12582 220.0
[M+CH3COO]- 485.14147 214.2
[M+Na-2H]- 447.10229 208.8
[M]+ 426.12707 206.3
[M]- 426.12817 206.3
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.