CID 3049121

Brn 0586698

Structural Information

Molecular Formula
C20H25N3O5
SMILES
COC1=CC=CC=C1N2CCN(CC2)CC(COC3=CC=CC(=C3)[N+](=O)[O-])O
InChI
InChI=1S/C20H25N3O5/c1-27-20-8-3-2-7-19(20)22-11-9-21(10-12-22)14-17(24)15-28-18-6-4-5-16(13-18)23(25)26/h2-8,13,17,24H,9-12,14-15H2,1H3
InChIKey
ZKRCQIASNAMCRK-UHFFFAOYSA-N
Compound name
1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(3-nitrophenoxy)propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

387.1794 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 388.18668 190.8
[M+Na]+ 410.16862 192.2
[M-H]- 386.17212 195.2
[M+NH4]+ 405.21322 196.7
[M+K]+ 426.14256 184.5
[M+H-H2O]+ 370.17666 183.7
[M+HCOO]- 432.17760 206.3
[M+CH3COO]- 446.19325 211.8
[M+Na-2H]- 408.15407 193.7
[M]+ 387.17885 187.3
[M]- 387.17995 187.3
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.