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

Adduct m/z Predicted CCS (Ų)
[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
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.