CID 59441823

1116229-11-8

Structural Information

Molecular Formula
C13H17N3O4
SMILES
CC(=O)N1CCN(CC1)C2=CC(=C(C=C2)[N+](=O)[O-])OC
InChI
InChI=1S/C13H17N3O4/c1-10(17)14-5-7-15(8-6-14)11-3-4-12(16(18)19)13(9-11)20-2/h3-4,9H,5-8H2,1-2H3
InChIKey
GUTDYFMBYFDQBU-UHFFFAOYSA-N
Compound name
1-[4-(3-methoxy-4-nitrophenyl)piperazin-1-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

39
Patents

279.12192 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.129196 162.4
[M+Na]+ 302.111138 167.4
[M-H]- 278.114644 166.1
[M+NH4]+ 297.155743 174.5
[M+K]+ 318.085078 161.3
[M+H-H2O]+ 262.119180 157.9
[M+HCOO]- 324.120121 180.8
[M+CH3COO]- 338.135771 193.6
[M+Na-2H]- 300.096586 166.6
[M]+ 279.12137142 159.1
[M]- 279.12246858 159.1
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

patents stripe