CID 3049129

Brn 0584565

Structural Information

Molecular Formula
C19H22ClN3O4
SMILES
C1CN(CCN1CC(COC2=CC=CC(=C2)[N+](=O)[O-])O)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C19H22ClN3O4/c20-15-4-6-16(7-5-15)22-10-8-21(9-11-22)13-18(24)14-27-19-3-1-2-17(12-19)23(25)26/h1-7,12,18,24H,8-11,13-14H2
InChIKey
FYYVQWMPEMAZIW-UHFFFAOYSA-N
Compound name
1-[4-(4-chlorophenyl)piperazin-1-yl]-3-(3-nitrophenoxy)propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

391.12988 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.13716 190.0
[M+Na]+ 414.11910 192.4
[M-H]- 390.12260 194.1
[M+NH4]+ 409.16370 196.7
[M+K]+ 430.09304 183.1
[M+H-H2O]+ 374.12714 183.9
[M+HCOO]- 436.12808 201.0
[M+CH3COO]- 450.14373 210.3
[M+Na-2H]- 412.10455 192.5
[M]+ 391.12933 187.1
[M]- 391.13043 187.1
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.