CID 106474

1-(2-ethoxy-4-nitrophenyl)pyrrolidine

Structural Information

Molecular Formula
C12H16N2O3
SMILES
CCOC1=C(C=CC(=C1)[N+](=O)[O-])N2CCCC2
InChI
InChI=1S/C12H16N2O3/c1-2-17-12-9-10(14(15)16)5-6-11(12)13-7-3-4-8-13/h5-6,9H,2-4,7-8H2,1H3
InChIKey
KJWAQCRRFKAAIW-UHFFFAOYSA-N
Compound name
1-(2-ethoxy-4-nitrophenyl)pyrrolidine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

236.11609 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.123366 153.2
[M+Na]+ 259.105308 158.7
[M-H]- 235.108814 158.3
[M+NH4]+ 254.149913 170.3
[M+K]+ 275.079248 152.6
[M+H-H2O]+ 219.113350 150.1
[M+HCOO]- 281.114291 176.1
[M+CH3COO]- 295.129941 185.0
[M+Na-2H]- 257.090756 157.8
[M]+ 236.11554142 150.8
[M]- 236.11663858 150.8
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.