CID 3043078

1-piperazineethanol, alpha-(2,3-dihydro-1h-inden-5-yl)-4-(phenylmethyl)-, (z)-2-butenedioate (1:2)

Structural Information

Molecular Formula
C22H28N2O
SMILES
C1CC2=C(C1)C=C(C=C2)C(CN3CCN(CC3)CC4=CC=CC=C4)O
InChI
InChI=1S/C22H28N2O/c25-22(21-10-9-19-7-4-8-20(19)15-21)17-24-13-11-23(12-14-24)16-18-5-2-1-3-6-18/h1-3,5-6,9-10,15,22,25H,4,7-8,11-14,16-17H2
InChIKey
KWFXPBIKQBIHHB-UHFFFAOYSA-N
Compound name
2-(4-benzylpiperazin-1-yl)-1-(2,3-dihydro-1H-inden-5-yl)ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

336.22015 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.22743 183.5
[M+Na]+ 359.20937 185.9
[M-H]- 335.21287 188.2
[M+NH4]+ 354.25397 195.3
[M+K]+ 375.18331 179.5
[M+H-H2O]+ 319.21741 172.8
[M+HCOO]- 381.21835 196.2
[M+CH3COO]- 395.23400 191.0
[M+Na-2H]- 357.19482 182.5
[M]+ 336.21960 177.0
[M]- 336.22070 177.0
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.