CID 496573

Nsc694669

Structural Information

Molecular Formula

C₁₅H₁₆O₃

SMILES

C1CC2(C=CC13COC4=CC=CC=C34)OCCO2

InChI

InChI=1S/C15H16O3/c1-2-4-13-12(3-1)14(11-16-13)5-7-15(8-6-14)17-9-10-18-15/h1-5,7H,6,8-11H2

InChIKey

IGESBSOOOYPSQZ-UHFFFAOYSA-N

Compound name

None

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 244.10994 Da
Monoisotopic Mass: 2.3
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]+	245.11722	152.5
[M+Na]+	267.09916	160.2
[M-H]-	243.10266	162.8
[M+NH4]+	262.14376	174.5
[M+K]+	283.07310	160.0
[M+H-H2O]+	227.10720	147.5
[M+HCOO]-	289.10814	169.8
[M+CH3COO]-	303.12379	165.7
[M+Na-2H]-	265.08461	159.6
[M]+	244.10939	150.9
[M]-	244.11049	150.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.