CID 5320787

(s)-pterosin k

Structural Information

Molecular Formula

C₁₅H₁₉ClO₂

SMILES

CC1=CC2=C(C(=C1CCCl)C)C(=O)C(C2)(C)CO

InChI

InChI=1S/C15H19ClO2/c1-9-6-11-7-15(3,8-17)14(18)13(11)10(2)12(9)4-5-16/h6,17H,4-5,7-8H2,1-3H3

InChIKey

PIZARWYEACWLJN-UHFFFAOYSA-N

Compound name

6-(2-chloroethyl)-2-(hydroxymethyl)-2,5,7-trimethyl-3H-inden-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 266.10736 Da
Monoisotopic Mass: 3.5
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]+	267.11464	158.7
[M+Na]+	289.09658	170.1
[M-H]-	265.10008	162.7
[M+NH4]+	284.14118	181.6
[M+K]+	305.07052	164.0
[M+H-H2O]+	249.10462	155.5
[M+HCOO]-	311.10556	175.0
[M+CH3COO]-	325.12121	196.9
[M+Na-2H]-	287.08203	160.5
[M]+	266.10681	163.3
[M]-	266.10791	163.3

Literature stripe

literature stripe

Patent stripe

patents stripe