CID 207075

29122-64-3

Structural Information

Molecular Formula
C19H31ClN2O
SMILES
CCC(C)C(CN1CCN(CC1)C)C2=C(C=CC(=C2)Cl)OCC
InChI
InChI=1S/C19H31ClN2O/c1-5-15(3)18(14-22-11-9-21(4)10-12-22)17-13-16(20)7-8-19(17)23-6-2/h7-8,13,15,18H,5-6,9-12,14H2,1-4H3
InChIKey
PTFMLNBMLFZOGC-UHFFFAOYSA-N
Compound name
1-[2-(5-chloro-2-ethoxyphenyl)-3-methylpentyl]-4-methylpiperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

338.2125 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.21978 184.3
[M+Na]+ 361.20172 188.5
[M-H]- 337.20522 186.5
[M+NH4]+ 356.24632 196.0
[M+K]+ 377.17566 183.5
[M+H-H2O]+ 321.20976 175.1
[M+HCOO]- 383.21070 193.5
[M+CH3COO]- 397.22635 214.0
[M+Na-2H]- 359.18717 181.7
[M]+ 338.21195 185.2
[M]- 338.21305 185.2
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.