CID 87247

4-methylumbelliferyl butyrate

Structural Information

Molecular Formula
C14H14O4
SMILES
CCCC(=O)OC1=CC2=C(C=C1)C(=CC(=O)O2)C
InChI
InChI=1S/C14H14O4/c1-3-4-13(15)17-10-5-6-11-9(2)7-14(16)18-12(11)8-10/h5-8H,3-4H2,1-2H3
InChIKey
WKPUJZVCZXWKCK-UHFFFAOYSA-N
Compound name
(4-methyl-2-oxochromen-7-yl) butanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

19
References

688
Patents

246.0892 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.096476 151.2
[M+Na]+ 269.078418 161.0
[M-H]- 245.081924 157.2
[M+NH4]+ 264.123023 168.9
[M+K]+ 285.052358 159.7
[M+H-H2O]+ 229.086460 144.8
[M+HCOO]- 291.087401 173.4
[M+CH3COO]- 305.103051 194.2
[M+Na-2H]- 267.063866 157.7
[M]+ 246.08865142 157.2
[M]- 246.08974858 157.2
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