CID 54561

80354-49-0

Structural Information

Molecular Formula

C₇H₈ClN₃O₅

SMILES

C1CC(=O)N(C1=O)OC(=O)N(CCCl)N=O

InChI

InChI=1S/C7H8ClN3O5/c8-3-4-10(9-15)7(14)16-11-5(12)1-2-6(11)13/h1-4H2

InChIKey

KZZILGDAMASFTG-UHFFFAOYSA-N

Compound name

(2,5-dioxopyrrolidin-1-yl) N-(2-chloroethyl)-N-nitrosocarbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 249.01524 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]+	250.02252	146.8
[M+Na]+	272.00446	154.8
[M-H]-	248.00796	152.0
[M+NH4]+	267.04906	165.8
[M+K]+	287.97840	154.8
[M+H-H2O]+	232.01250	140.5
[M+HCOO]-	294.01344	168.9
[M+CH3COO]-	308.02909	197.2
[M+Na-2H]-	269.98991	149.8
[M]+	249.01469	152.2
[M]-	249.01579	152.2

Literature stripe

literature stripe

Patent stripe

patents stripe