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

628
Patents

246.0892 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.09648 151.2
[M+Na]+ 269.07842 161.0
[M-H]- 245.08192 157.2
[M+NH4]+ 264.12302 168.9
[M+K]+ 285.05236 159.7
[M+H-H2O]+ 229.08646 144.8
[M+HCOO]- 291.08740 173.4
[M+CH3COO]- 305.10305 194.2
[M+Na-2H]- 267.06387 157.7
[M]+ 246.08865 157.2
[M]- 246.08975 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