CID 178115

Sk 946

Structural Information

Molecular Formula
C15H21N3O2
SMILES
C1CC2(CCCN2C1)CCNC3=CC=CC=C3[N+](=O)[O-]
InChI
InChI=1S/C15H21N3O2/c19-18(20)14-6-2-1-5-13(14)16-10-9-15-7-3-11-17(15)12-4-8-15/h1-2,5-6,16H,3-4,7-12H2
InChIKey
AHHCXLBOXUCBRJ-UHFFFAOYSA-N
Compound name
N-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]-2-nitroaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

2
Patents

275.1634 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.17068 163.2
[M+Na]+ 298.15262 166.5
[M-H]- 274.15612 168.6
[M+NH4]+ 293.19722 182.5
[M+K]+ 314.12656 159.2
[M+H-H2O]+ 258.16066 160.1
[M+HCOO]- 320.16160 185.0
[M+CH3COO]- 334.17725 193.4
[M+Na-2H]- 296.13807 168.3
[M]+ 275.16285 157.8
[M]- 275.16395 157.8
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