CID 43970

Ethyl n-nitrocarbamate

Structural Information

Molecular Formula

C₃H₆N₂O₄

SMILES

CCOC(=O)N[N+](=O)[O-]

InChI

InChI=1S/C3H6N2O4/c1-2-9-3(6)4-5(7)8/h2H2,1H3,(H,4,6)

InChIKey

YSJKYAHYBFJVKV-UHFFFAOYSA-N

Compound name

ethyl N-nitrocarbamate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 179
Patents: 134.03276 Da
Monoisotopic Mass: 0.5
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]+	135.040036	121.8
[M+Na]+	157.021978	128.7
[M-H]-	133.025484	122.6
[M+NH4]+	152.066583	142.5
[M+K]+	172.995918	126.1
[M+H-H2O]+	117.030020	121.6
[M+HCOO]-	179.030961	148.6
[M+CH3COO]-	193.046611	166.2
[M+Na-2H]-	155.007426	130.4
[M]+	134.03221142	121.3
[M]-	134.03330858	121.3

Literature stripe

literature stripe

Patent stripe

patents stripe