CID 3077971

Brn 4764869

Structural Information

Molecular Formula
C19H28N2O4
SMILES
CCCCCCCCOC1CCC(=O)N1CC2=CC=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C19H28N2O4/c1-2-3-4-5-6-7-14-25-19-13-12-18(22)20(19)15-16-8-10-17(11-9-16)21(23)24/h8-11,19H,2-7,12-15H2,1H3
InChIKey
NKYOQOVRVMXJHG-UHFFFAOYSA-N
Compound name
1-[(4-nitrophenyl)methyl]-5-octoxypyrrolidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

348.2049 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.21218 187.9
[M+Na]+ 371.19412 191.3
[M-H]- 347.19762 192.2
[M+NH4]+ 366.23872 200.5
[M+K]+ 387.16806 183.5
[M+H-H2O]+ 331.20216 183.6
[M+HCOO]- 393.20310 208.7
[M+CH3COO]- 407.21875 208.3
[M+Na-2H]- 369.17957 188.4
[M]+ 348.20435 188.9
[M]- 348.20545 188.9
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

patents stripe