CID 5275542

3,8-dimethyl-5-isopropyl-6-methoxycoumarin

Structural Information

Molecular Formula
C15H18O3
SMILES
CC1=CC2=C(C(=CC(=C2C(C)C)OC)C)OC1=O
InChI
InChI=1S/C15H18O3/c1-8(2)13-11-6-10(4)15(16)18-14(11)9(3)7-12(13)17-5/h6-8H,1-5H3
InChIKey
YJBNXTWWWBZJCY-UHFFFAOYSA-N
Compound name
6-methoxy-3,8-dimethyl-5-propan-2-ylchromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

246.1256 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.132876 152.9
[M+Na]+ 269.114818 163.8
[M-H]- 245.118324 159.4
[M+NH4]+ 264.159423 171.3
[M+K]+ 285.088758 162.5
[M+H-H2O]+ 229.122860 146.9
[M+HCOO]- 291.123801 174.3
[M+CH3COO]- 305.139451 199.1
[M+Na-2H]- 267.100266 157.5
[M]+ 246.12505142 159.4
[M]- 246.12614858 159.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.