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]+ 335.12778 183.3
[M+Na]+ 357.10972 195.4
[M-H]- 333.11322 189.2
[M+NH4]+ 352.15432 195.2
[M+K]+ 373.08366 189.2
[M+H-H2O]+ 317.11776 169.3
[M+HCOO]- 379.11870 197.8
[M+CH3COO]- 393.13435 216.7
[M+Na-2H]- 355.09517 187.5
[M]+ 334.11995 183.0
[M]- 334.12105 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.