CID 38280

Propyl coumarin-3-carboxylate

Structural Information

Molecular Formula
C13H12O4
SMILES
CCCOC(=O)C1=CC2=CC=CC=C2OC1=O
InChI
InChI=1S/C13H12O4/c1-2-7-16-12(14)10-8-9-5-3-4-6-11(9)17-13(10)15/h3-6,8H,2,7H2,1H3
InChIKey
WEIHNHDMVCFGRA-UHFFFAOYSA-N
Compound name
propyl 2-oxochromene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

2
Patents

232.07356 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.08084 146.9
[M+Na]+ 255.06278 156.1
[M-H]- 231.06628 152.6
[M+NH4]+ 250.10738 164.8
[M+K]+ 271.03672 155.1
[M+H-H2O]+ 215.07082 140.4
[M+HCOO]- 277.07176 169.4
[M+CH3COO]- 291.08741 190.0
[M+Na-2H]- 253.04823 154.6
[M]+ 232.07301 152.1
[M]- 232.07411 152.1
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