CID 5320786

Pterosin j

Structural Information

Molecular Formula
C14H17ClO2
SMILES
CC1C(C2=C(C1=O)C(=C(C(=C2)C)CCCl)C)O
InChI
InChI=1S/C14H17ClO2/c1-7-6-11-12(8(2)10(7)4-5-15)14(17)9(3)13(11)16/h6,9,13,16H,4-5H2,1-3H3
InChIKey
QKHXGZXWZRQICQ-UHFFFAOYSA-N
Compound name
6-(2-chloroethyl)-3-hydroxy-2,5,7-trimethyl-2,3-dihydroinden-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

30
Patents

252.0917 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.09898 154.2
[M+Na]+ 275.08092 167.8
[M+NH4]+ 270.12552 163.1
[M+K]+ 291.05486 162.1
[M-H]- 251.08442 156.1
[M+Na-2H]- 273.06637 157.6
[M]+ 252.09115 156.9
[M]- 252.09225 156.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe