CID 62926

5979-00-0

Structural Information

Molecular Formula
C21H18O5
SMILES
CC(=O)CC(C1=CC=CC=C1)C2=C(C3=CC=CC=C3OC2=O)OC(=O)C
InChI
InChI=1S/C21H18O5/c1-13(22)12-17(15-8-4-3-5-9-15)19-20(25-14(2)23)16-10-6-7-11-18(16)26-21(19)24/h3-11,17H,12H2,1-2H3
InChIKey
AZJMOTKZYSVMRV-UHFFFAOYSA-N
Compound name
[2-oxo-3-(3-oxo-1-phenylbutyl)chromen-4-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

350.11542 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.12270 180.5
[M+Na]+ 373.10464 187.6
[M-H]- 349.10814 188.8
[M+NH4]+ 368.14924 192.6
[M+K]+ 389.07858 185.7
[M+H-H2O]+ 333.11268 171.7
[M+HCOO]- 395.11362 199.7
[M+CH3COO]- 409.12927 214.5
[M+Na-2H]- 371.09009 183.1
[M]+ 350.11487 185.5
[M]- 350.11597 185.5
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

patents stripe