CID 3049134

Brn 0583421

Structural Information

Molecular Formula
C20H25N3O4
SMILES
CC1=CC=CC=C1N2CCN(CC2)CC(COC3=CC=CC=C3[N+](=O)[O-])O
InChI
InChI=1S/C20H25N3O4/c1-16-6-2-3-7-18(16)22-12-10-21(11-13-22)14-17(24)15-27-20-9-5-4-8-19(20)23(25)26/h2-9,17,24H,10-15H2,1H3
InChIKey
PPFGCPYWUXSQCL-UHFFFAOYSA-N
Compound name
1-[4-(2-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]+ 372.19178 188.3
[M+Na]+ 394.17372 190.0
[M-H]- 370.17722 192.7
[M+NH4]+ 389.21832 195.0
[M+K]+ 410.14766 181.6
[M+H-H2O]+ 354.18176 181.5
[M+HCOO]- 416.18270 203.7
[M+CH3COO]- 430.19835 209.7
[M+Na-2H]- 392.15917 190.9
[M]+ 371.18395 183.5
[M]- 371.18505 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.