CID 134978

Pterosin f

Structural Information

Molecular Formula

C₁₄H₁₇ClO

SMILES

CC1CC2=C(C1=O)C(=C(C(=C2)C)CCCl)C

InChI

InChI=1S/C14H17ClO/c1-8-6-11-7-9(2)14(16)13(11)10(3)12(8)4-5-15/h6,9H,4-5,7H2,1-3H3

InChIKey

DFJCTWMNTSWCRI-UHFFFAOYSA-N

Compound name

6-(2-chloroethyl)-2,5,7-trimethyl-2,3-dihydroinden-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 236.09679 Da
Monoisotopic Mass: 3.8
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]+	237.10407	152.8
[M+Na]+	259.08601	164.1
[M-H]-	235.08951	157.9
[M+NH4]+	254.13061	175.6
[M+K]+	275.05995	158.5
[M+H-H2O]+	219.09405	148.8
[M+HCOO]-	281.09499	170.6
[M+CH3COO]-	295.11064	194.9
[M+Na-2H]-	257.07146	154.1
[M]+	236.09624	157.1
[M]-	236.09734	157.1

Literature stripe

literature stripe

Patent stripe

patents stripe