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]+ 253.11829 155.7
[M+Na]+ 275.10023 161.9
[M-H]- 251.10373 161.3
[M+NH4]+ 270.14483 172.4
[M+K]+ 291.07417 156.4
[M+H-H2O]+ 235.10827 152.8
[M+HCOO]- 297.10921 178.8
[M+CH3COO]- 311.12486 188.2
[M+Na-2H]- 273.08568 160.0
[M]+ 252.11046 155.1
[M]- 252.11156 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.