CID 354364

Nsc605902

Structural Information

Molecular Formula
C21H18O4
SMILES
CC(C)(C#C)OC1=CC2=C(C=C1)C(=O)C(=CO2)C3=CC=C(C=C3)OC
InChI
InChI=1S/C21H18O4/c1-5-21(2,3)25-16-10-11-17-19(12-16)24-13-18(20(17)22)14-6-8-15(23-4)9-7-14/h1,6-13H,2-4H3
InChIKey
NRLBBLULBLGUHL-UHFFFAOYSA-N
Compound name
3-(4-methoxyphenyl)-7-(2-methylbut-3-yn-2-yloxy)chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

334.1205 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.127776 183.3
[M+Na]+ 357.109718 195.4
[M-H]- 333.113224 189.2
[M+NH4]+ 352.154323 195.2
[M+K]+ 373.083658 189.2
[M+H-H2O]+ 317.117760 169.3
[M+HCOO]- 379.118701 197.8
[M+CH3COO]- 393.134351 216.7
[M+Na-2H]- 355.095166 187.5
[M]+ 334.11995142 183.0
[M]- 334.12104858 183.0
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.