CID 54681654

Nsc666103

Structural Information

Molecular Formula
C16H18O4
SMILES
CC1=C(C=CC2=C1C(=C(C(=O)O2)CC=C(C)C)O)OC
InChI
InChI=1S/C16H18O4/c1-9(2)5-6-11-15(17)14-10(3)12(19-4)7-8-13(14)20-16(11)18/h5,7-8,17H,6H2,1-4H3
InChIKey
DTYFCYVJWTYSBV-UHFFFAOYSA-N
Compound name
4-hydroxy-6-methoxy-5-methyl-3-(3-methylbut-2-enyl)chromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

274.1205 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.12778 160.5
[M+Na]+ 297.10972 170.7
[M-H]- 273.11322 165.4
[M+NH4]+ 292.15432 176.9
[M+K]+ 313.08366 168.3
[M+H-H2O]+ 257.11776 154.4
[M+HCOO]- 319.11870 180.3
[M+CH3COO]- 333.13435 200.4
[M+Na-2H]- 295.09517 164.0
[M]+ 274.11995 166.1
[M]- 274.12105 166.1
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.