CID 238952

7-allyloxy-4-methylcoumarin

Structural Information

Molecular Formula
C13H12O3
SMILES
CC1=CC(=O)OC2=C1C=CC(=C2)OCC=C
InChI
InChI=1S/C13H12O3/c1-3-6-15-10-4-5-11-9(2)7-13(14)16-12(11)8-10/h3-5,7-8H,1,6H2,2H3
InChIKey
GLCBOQQZRISLFQ-UHFFFAOYSA-N
Compound name
4-methyl-7-prop-2-enoxychromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

30
Patents

216.07864 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.08592 142.9
[M+Na]+ 239.06786 153.5
[M-H]- 215.07136 149.0
[M+NH4]+ 234.11246 161.9
[M+K]+ 255.04180 151.4
[M+H-H2O]+ 199.07590 136.8
[M+HCOO]- 261.07684 166.2
[M+CH3COO]- 275.09249 188.8
[M+Na-2H]- 237.05331 151.2
[M]+ 216.07809 147.8
[M]- 216.07919 147.8
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

patents stripe