CID 135029

Pterosin h

Structural Information

Molecular Formula

C₁₅H₁₉ClO

SMILES

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

InChI

InChI=1S/C15H19ClO/c1-9-7-11-8-15(3,4)14(17)13(11)10(2)12(9)5-6-16/h7H,5-6,8H2,1-4H3

InChIKey

CPNGMVOUDSBLOG-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 250.11244 Da
Monoisotopic Mass: 4.2
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]+	251.11972	154.8
[M+Na]+	273.10166	166.7
[M-H]-	249.10516	160.2
[M+NH4]+	268.14626	179.1
[M+K]+	289.07560	160.9
[M+H-H2O]+	233.10970	151.4
[M+HCOO]-	295.11064	172.4
[M+CH3COO]-	309.12629	197.4
[M+Na-2H]-	271.08711	156.9
[M]+	250.11189	159.8
[M]-	250.11299	159.8

Literature stripe

literature stripe

Patent stripe

patents stripe