CID 327169

7-allyloxycoumarin

Structural Information

Molecular Formula

C₁₂H₁₀O₃

SMILES

C=CCOC1=CC2=C(C=C1)C=CC(=O)O2

InChI

InChI=1S/C12H10O3/c1-2-7-14-10-5-3-9-4-6-12(13)15-11(9)8-10/h2-6,8H,1,7H2

InChIKey

KWNHWLBNDYLDEC-UHFFFAOYSA-N

Compound name

7-prop-2-enoxychromen-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 10
References: 63
Patents: 202.06299 Da
Monoisotopic Mass: 2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	203.07027	138.5
[M+Na]+	225.05221	148.6
[M-H]-	201.05571	144.3
[M+NH4]+	220.09681	157.7
[M+K]+	241.02615	146.6
[M+H-H2O]+	185.06025	132.4
[M+HCOO]-	247.06119	162.2
[M+CH3COO]-	261.07684	184.6
[M+Na-2H]-	223.03766	148.0
[M]+	202.06244	142.6
[M]-	202.06354	142.6

Literature stripe

literature stripe

Patent stripe

patents stripe