CID 40313

52320-87-3

Structural Information

Molecular Formula

C₇H₁₂ClN₃O₄

SMILES

CC(C)(C(=O)O)NC(=O)N(CCCl)N=O

InChI

InChI=1S/C7H12ClN3O4/c1-7(2,5(12)13)9-6(14)11(10-15)4-3-8/h3-4H2,1-2H3,(H,9,14)(H,12,13)

InChIKey

MLZCGCGQWWRMMX-UHFFFAOYSA-N

Compound name

2-[[2-chloroethyl(nitroso)carbamoyl]amino]-2-methylpropanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 237.05164 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]+	238.05892	148.5
[M+Na]+	260.04086	154.4
[M-H]-	236.04436	150.4
[M+NH4]+	255.08546	166.6
[M+K]+	276.01480	154.6
[M+H-H2O]+	220.04890	143.7
[M+HCOO]-	282.04984	169.2
[M+CH3COO]-	296.06549	198.4
[M+Na-2H]-	258.02631	153.1
[M]+	237.05109	152.6
[M]-	237.05219	152.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.