CID 57571

99901-03-8

Structural Information

Molecular Formula
C9H16N2O4
SMILES
CCC(COC(=O)CCN1CC1)[N+](=O)[O-]
InChI
InChI=1S/C9H16N2O4/c1-2-8(11(13)14)7-15-9(12)3-4-10-5-6-10/h8H,2-7H2,1H3
InChIKey
DNTVUWGGCUFURX-UHFFFAOYSA-N
Compound name
2-nitrobutyl 3-(aziridin-1-yl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

216.11101 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.118286 147.5
[M+Na]+ 239.100228 154.5
[M-H]- 215.103734 150.4
[M+NH4]+ 234.144833 159.3
[M+K]+ 255.074168 148.6
[M+H-H2O]+ 199.108270 145.1
[M+HCOO]- 261.109211 169.5
[M+CH3COO]- 275.124861 185.6
[M+Na-2H]- 237.085676 152.4
[M]+ 216.11046142 150.9
[M]- 216.11155858 150.9
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