CID 3085509

Pyrrolidine, 1-(4-nitro-2,5-dipropoxyphenyl)-

Structural Information

Molecular Formula
C16H24N2O4
SMILES
CCCOC1=CC(=C(C=C1N2CCCC2)OCCC)[N+](=O)[O-]
InChI
InChI=1S/C16H24N2O4/c1-3-9-21-15-12-14(18(19)20)16(22-10-4-2)11-13(15)17-7-5-6-8-17/h11-12H,3-10H2,1-2H3
InChIKey
HOOSMTRDBKNLCN-UHFFFAOYSA-N
Compound name
1-(4-nitro-2,5-dipropoxyphenyl)pyrrolidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

308.1736 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.18088 174.8
[M+Na]+ 331.16282 179.2
[M-H]- 307.16632 179.6
[M+NH4]+ 326.20742 189.1
[M+K]+ 347.13676 172.7
[M+H-H2O]+ 291.17086 171.0
[M+HCOO]- 353.17180 196.5
[M+CH3COO]- 367.18745 200.3
[M+Na-2H]- 329.14827 176.9
[M]+ 308.17305 175.5
[M]- 308.17415 175.5
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.