CID 148710

Pterosin n

Structural Information

Molecular Formula

C₁₄H₁₈O₃

SMILES

CC1=CC2=C(C(=C1CCO)C)C(=O)C(C2)(C)O

InChI

InChI=1S/C14H18O3/c1-8-6-10-7-14(3,17)13(16)12(10)9(2)11(8)4-5-15/h6,15,17H,4-5,7H2,1-3H3

InChIKey

FQLXILLXEWJGFO-UHFFFAOYSA-N

Compound name

2-hydroxy-6-(2-hydroxyethyl)-2,5,7-trimethyl-3H-inden-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 234.1256 Da
Monoisotopic Mass: 1.6
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]+	235.132876	150.8
[M+Na]+	257.114818	161.3
[M-H]-	233.118324	153.8
[M+NH4]+	252.159423	173.4
[M+K]+	273.088758	157.2
[M+H-H2O]+	217.122860	147.3
[M+HCOO]-	279.123801	170.7
[M+CH3COO]-	293.139451	189.8
[M+Na-2H]-	255.100266	153.4
[M]+	234.12505142	152.9
[M]-	234.12614858	152.9

Literature stripe

literature stripe

Patent stripe

patents stripe