CID 387309

Nsc681022

Structural Information

Molecular Formula
C21H16O3S
SMILES
CC1=C(C=CC2=C1OC(=CC2=O)S)OCC3=CC=CC4=CC=CC=C43
InChI
InChI=1S/C21H16O3S/c1-13-19(10-9-17-18(22)11-20(25)24-21(13)17)23-12-15-7-4-6-14-5-2-3-8-16(14)15/h2-11,25H,12H2,1H3
InChIKey
NKWSRMXYLDEGLN-UHFFFAOYSA-N
Compound name
8-methyl-7-(naphthalen-1-ylmethoxy)-2-sulfanylchromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

348.082 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.08928 179.0
[M+Na]+ 371.07122 191.1
[M-H]- 347.07472 189.4
[M+NH4]+ 366.11582 194.0
[M+K]+ 387.04516 186.3
[M+H-H2O]+ 331.07926 170.5
[M+HCOO]- 393.08020 196.8
[M+CH3COO]- 407.09585 191.6
[M+Na-2H]- 369.05667 185.1
[M]+ 348.08145 187.5
[M]- 348.08255 187.5
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.