CID 906031

777857-41-7

Structural Information

Molecular Formula

C₁₆H₁₄O₅

SMILES

CC1=COC2=CC3=C(C=C12)C(=C(C(=O)O3)CCC(=O)O)C

InChI

InChI=1S/C16H14O5/c1-8-7-20-13-6-14-12(5-11(8)13)9(2)10(16(19)21-14)3-4-15(17)18/h5-7H,3-4H2,1-2H3,(H,17,18)

InChIKey

GPVASUMRUOWISE-UHFFFAOYSA-N

Compound name

3-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 7
References: 2
Patents: 286.08414 Da
Monoisotopic Mass: 2.4
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]+	287.091416	161.1
[M+Na]+	309.073358	173.4
[M-H]-	285.076864	168.3
[M+NH4]+	304.117963	178.3
[M+K]+	325.047298	171.7
[M+H-H2O]+	269.081400	155.9
[M+HCOO]-	331.082341	182.0
[M+CH3COO]-	345.097991	201.0
[M+Na-2H]-	307.058806	166.7
[M]+	286.08359142	169.9
[M]-	286.08468858	169.9

Literature stripe

literature stripe

Patent stripe

patents stripe