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

16
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

literature stripe

Patent stripe

patents stripe