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
1
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]+ 251.13902 157.6
[M+Na]+ 273.12096 163.6
[M-H]- 249.12446 163.0
[M+NH4]+ 268.16556 174.5
[M+K]+ 289.09490 157.3
[M+H-H2O]+ 233.12900 154.7
[M+HCOO]- 295.12994 180.2
[M+CH3COO]- 309.14559 189.2
[M+Na-2H]- 271.10641 161.1
[M]+ 250.13119 156.0
[M]- 250.13229 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.