CID 106471

1-(2-ethoxy-5-methyl-4-nitrophenyl)pyrrolidine

Structural Information

Molecular Formula
C13H18N2O3
SMILES
CCOC1=C(C=C(C(=C1)[N+](=O)[O-])C)N2CCCC2
InChI
InChI=1S/C13H18N2O3/c1-3-18-13-9-11(15(16)17)10(2)8-12(13)14-6-4-5-7-14/h8-9H,3-7H2,1-2H3
InChIKey
HCYYDULELNWPEC-UHFFFAOYSA-N
Compound name
1-(2-ethoxy-5-methyl-4-nitrophenyl)pyrrolidine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

250.13174 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.139016 157.6
[M+Na]+ 273.120958 163.6
[M-H]- 249.124464 163.0
[M+NH4]+ 268.165563 174.5
[M+K]+ 289.094898 157.3
[M+H-H2O]+ 233.129000 154.7
[M+HCOO]- 295.129941 180.2
[M+CH3COO]- 309.145591 189.2
[M+Na-2H]- 271.106406 161.1
[M]+ 250.13119142 156.0
[M]- 250.13228858 156.0
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.