CID 387310

Nsc681023

Structural Information

Molecular Formula
C27H27NO4S
SMILES
CC1=C(C=CC2=C1OC(=CC2=O)SCCN3CCOCC3)OCC4=CC=CC5=CC=CC=C54
InChI
InChI=1S/C27H27NO4S/c1-19-25(31-18-21-7-4-6-20-5-2-3-8-22(20)21)10-9-23-24(29)17-26(32-27(19)23)33-16-13-28-11-14-30-15-12-28/h2-10,17H,11-16,18H2,1H3
InChIKey
IAKGYXVAJPFPQS-UHFFFAOYSA-N
Compound name
8-methyl-2-(2-morpholin-4-ylethylsulfanyl)-7-(naphthalen-1-ylmethoxy)chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

461.16608 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 462.17336 210.7
[M+Na]+ 484.15530 218.2
[M-H]- 460.15880 221.1
[M+NH4]+ 479.19990 217.1
[M+K]+ 500.12924 213.9
[M+H-H2O]+ 444.16334 199.0
[M+HCOO]- 506.16428 221.5
[M+CH3COO]- 520.17993 218.8
[M+Na-2H]- 482.14075 213.6
[M]+ 461.16553 216.1
[M]- 461.16663 216.1
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.