CID 11381017

112559-81-6

Structural Information

Molecular Formula
C16H17N3O3
SMILES
C1CN(CCN1C2=CC=C(C=C2)[N+](=O)[O-])C3=CC=C(C=C3)O
InChI
InChI=1S/C16H17N3O3/c20-16-7-5-14(6-8-16)18-11-9-17(10-12-18)13-1-3-15(4-2-13)19(21)22/h1-8,20H,9-12H2
InChIKey
BNHYDULILNJFFY-UHFFFAOYSA-N
Compound name
4-[4-(4-nitrophenyl)piperazin-1-yl]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

100
Patents

299.12698 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.134256 168.0
[M+Na]+ 322.116198 172.1
[M-H]- 298.119704 173.1
[M+NH4]+ 317.160803 178.0
[M+K]+ 338.090138 163.3
[M+H-H2O]+ 282.124240 162.1
[M+HCOO]- 344.125181 185.6
[M+CH3COO]- 358.140831 194.9
[M+Na-2H]- 320.101646 173.6
[M]+ 299.12643142 161.2
[M]- 299.12752858 161.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe