CID 202707

Brn 1717013

Structural Information

Molecular Formula

C₄H₈Cl₂N₆O₆

SMILES

C(N(CN(CCl)[N+](=O)[O-])[N+](=O)[O-])N(CCl)[N+](=O)[O-]

InChI

InChI=1S/C4H8Cl2N6O6/c5-1-7(10(13)14)3-9(12(17)18)4-8(2-6)11(15)16/h1-4H2

InChIKey

IQYWQRXBDCKWIL-UHFFFAOYSA-N

Compound name

N,N-bis[[chloromethyl(nitro)amino]methyl]nitramide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 305.98825 Da
Monoisotopic Mass: 3.1
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]+	306.99553	212.7
[M+Na]+	328.97747	225.1
[M-H]-	304.98097	223.7
[M+NH4]+	324.02207	225.2
[M+K]+	344.95141	220.2
[M+H-H2O]+	288.98551	195.5
[M+HCOO]-	350.98645	221.4
[M+CH3COO]-	365.00210	200.1
[M+Na-2H]-	326.96292	210.5
[M]+	305.98770	205.5
[M]-	305.98880	205.5

Literature stripe

literature stripe

Patent stripe

patents stripe