CID 3111004

7-butoxy-4-methylchromen-2-one

Structural Information

Molecular Formula
C14H16O3
SMILES
CCCCOC1=CC2=C(C=C1)C(=CC(=O)O2)C
InChI
InChI=1S/C14H16O3/c1-3-4-7-16-11-5-6-12-10(2)8-14(15)17-13(12)9-11/h5-6,8-9H,3-4,7H2,1-2H3
InChIKey
FIBWFIHURYJGEP-UHFFFAOYSA-N
Compound name
7-butoxy-4-methylchromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

232.10994 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.117216 149.3
[M+Na]+ 255.099158 159.1
[M-H]- 231.102664 155.1
[M+NH4]+ 250.143763 167.7
[M+K]+ 271.073098 157.3
[M+H-H2O]+ 215.107200 142.8
[M+HCOO]- 277.108141 172.0
[M+CH3COO]- 291.123791 192.6
[M+Na-2H]- 253.084606 156.9
[M]+ 232.10939142 155.2
[M]- 232.11048858 155.2
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