CID 3049137

Brn 0581852

Structural Information

Molecular Formula
C20H25N3O4
SMILES
CC1=CC(=CC=C1)N2CCN(CC2)CC(COC3=CC=CC=C3[N+](=O)[O-])O
InChI
InChI=1S/C20H25N3O4/c1-16-5-4-6-17(13-16)22-11-9-21(10-12-22)14-18(24)15-27-20-8-3-2-7-19(20)23(25)26/h2-8,13,18,24H,9-12,14-15H2,1H3
InChIKey
YQZWAGZXQKGPMY-UHFFFAOYSA-N
Compound name
1-[4-(3-methylphenyl)piperazin-1-yl]-3-(2-nitrophenoxy)propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

371.1845 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.191776 188.3
[M+Na]+ 394.173718 190.0
[M-H]- 370.177224 192.7
[M+NH4]+ 389.218323 195.0
[M+K]+ 410.147658 181.6
[M+H-H2O]+ 354.181760 181.5
[M+HCOO]- 416.182701 203.7
[M+CH3COO]- 430.198351 209.7
[M+Na-2H]- 392.159166 190.9
[M]+ 371.18395142 183.5
[M]- 371.18504858 183.5
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.