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]+ 247.13288 152.9
[M+Na]+ 269.11482 163.8
[M-H]- 245.11832 159.4
[M+NH4]+ 264.15942 171.3
[M+K]+ 285.08876 162.5
[M+H-H2O]+ 229.12286 146.9
[M+HCOO]- 291.12380 174.3
[M+CH3COO]- 305.13945 199.1
[M+Na-2H]- 267.10027 157.5
[M]+ 246.12505 159.4
[M]- 246.12615 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.