CID 24044

Butyl coumarin-3-carboxylate

Structural Information

Molecular Formula
C14H14O4
SMILES
CCCCOC(=O)C1=CC2=CC=CC=C2OC1=O
InChI
InChI=1S/C14H14O4/c1-2-3-8-17-13(15)11-9-10-6-4-5-7-12(10)18-14(11)16/h4-7,9H,2-3,8H2,1H3
InChIKey
DNSDRVXHFSEQRO-UHFFFAOYSA-N
Compound name
butyl 2-oxochromene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

246.0892 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.09648 151.7
[M+Na]+ 269.07842 160.5
[M-H]- 245.08192 157.2
[M+NH4]+ 264.12302 169.1
[M+K]+ 285.05236 159.2
[M+H-H2O]+ 229.08646 145.0
[M+HCOO]- 291.08740 173.9
[M+CH3COO]- 305.10305 193.0
[M+Na-2H]- 267.06387 158.9
[M]+ 246.08865 157.3
[M]- 246.08975 157.3
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

patents stripe