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: 1
Patents: 216.11101 Da
Monoisotopic Mass: 0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	217.11829	147.5
[M+Na]+	239.10023	154.5
[M-H]-	215.10373	150.4
[M+NH4]+	234.14483	159.3
[M+K]+	255.07417	148.6
[M+H-H2O]+	199.10827	145.1
[M+HCOO]-	261.10921	169.5
[M+CH3COO]-	275.12486	185.6
[M+Na-2H]-	237.08568	152.4
[M]+	216.11046	150.9
[M]-	216.11156	150.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe