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

38
Patents

279.12192 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.12920 162.4
[M+Na]+ 302.11114 167.4
[M-H]- 278.11464 166.1
[M+NH4]+ 297.15574 174.5
[M+K]+ 318.08508 161.3
[M+H-H2O]+ 262.11918 157.9
[M+HCOO]- 324.12012 180.8
[M+CH3COO]- 338.13577 193.6
[M+Na-2H]- 300.09659 166.6
[M]+ 279.12137 159.1
[M]- 279.12247 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