CID 156219

7-butoxycoumarin

Structural Information

Molecular Formula
C13H14O3
SMILES
CCCCOC1=CC2=C(C=C1)C=CC(=O)O2
InChI
InChI=1S/C13H14O3/c1-2-3-8-15-11-6-4-10-5-7-13(14)16-12(10)9-11/h4-7,9H,2-3,8H2,1H3
InChIKey
BDOGTORASJEUBW-UHFFFAOYSA-N
Compound name
7-butoxychromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

15
Patents

218.0943 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.10158 144.7
[M+Na]+ 241.08352 154.1
[M-H]- 217.08702 150.3
[M+NH4]+ 236.12812 163.4
[M+K]+ 257.05746 152.5
[M+H-H2O]+ 201.09156 138.3
[M+HCOO]- 263.09250 167.9
[M+CH3COO]- 277.10815 188.4
[M+Na-2H]- 239.06897 153.6
[M]+ 218.09375 149.9
[M]- 218.09485 149.9
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.