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
1
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]+ 237.12337 153.2
[M+Na]+ 259.10531 158.7
[M-H]- 235.10881 158.3
[M+NH4]+ 254.14991 170.3
[M+K]+ 275.07925 152.6
[M+H-H2O]+ 219.11335 150.1
[M+HCOO]- 281.11429 176.1
[M+CH3COO]- 295.12994 185.0
[M+Na-2H]- 257.09076 157.8
[M]+ 236.11554 150.8
[M]- 236.11664 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.