CID 12377312

54252-45-8

Structural Information

Molecular Formula

C₄H₉N₃O₂

SMILES

CNC(=C[N+](=O)[O-])NC

InChI

InChI=1S/C4H9N3O2/c1-5-4(6-2)3-7(8)9/h3,5-6H,1-2H3

InChIKey

VQBVPDAUEBSGMB-UHFFFAOYSA-N

Compound name

1-N,1-N'-dimethyl-2-nitroethene-1,1-diamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 31
Patents: 131.06947 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]+	132.076746	123.7
[M+Na]+	154.058688	129.4
[M-H]-	130.062194	124.2
[M+NH4]+	149.103293	144.2
[M+K]+	170.032628	125.5
[M+H-H2O]+	114.066730	123.2
[M+HCOO]-	176.067671	150.7
[M+CH3COO]-	190.083321	170.6
[M+Na-2H]-	152.044136	131.8
[M]+	131.06892142	120.1
[M]-	131.07001858	120.1

Literature stripe

literature stripe

Patent stripe

patents stripe