CID 117099

1-(2,5-dimethoxy-4-nitrophenyl)pyrrolidine

Structural Information

Molecular Formula
C12H16N2O4
SMILES
COC1=CC(=C(C=C1N2CCCC2)OC)[N+](=O)[O-]
InChI
InChI=1S/C12H16N2O4/c1-17-11-8-10(14(15)16)12(18-2)7-9(11)13-5-3-4-6-13/h7-8H,3-6H2,1-2H3
InChIKey
NIJNFAKMWFSZLS-UHFFFAOYSA-N
Compound name
1-(2,5-dimethoxy-4-nitrophenyl)pyrrolidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

252.11101 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.118286 155.7
[M+Na]+ 275.100228 161.9
[M-H]- 251.103734 161.3
[M+NH4]+ 270.144833 172.4
[M+K]+ 291.074168 156.4
[M+H-H2O]+ 235.108270 152.8
[M+HCOO]- 297.109211 178.8
[M+CH3COO]- 311.124861 188.2
[M+Na-2H]- 273.085676 160.0
[M]+ 252.11046142 155.1
[M]- 252.11155858 155.1
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

No patent data available for this compound.