CID 2341108

1-tert-butyl-3-(2-chloroacetyl)urea

Structural Information

Molecular Formula

C₇H₁₃ClN₂O₂

SMILES

CC(C)(C)NC(=O)NC(=O)CCl

InChI

InChI=1S/C7H13ClN2O2/c1-7(2,3)10-6(12)9-5(11)4-8/h4H2,1-3H3,(H2,9,10,11,12)

InChIKey

UUIODKLJRGPXGV-UHFFFAOYSA-N

Compound name

N-(tert-butylcarbamoyl)-2-chloroacetamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 192.06656 Da
Monoisotopic Mass: 1.3
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]+	193.07384	142.2
[M+Na]+	215.05578	148.9
[M-H]-	191.05928	142.8
[M+NH4]+	210.10038	162.3
[M+K]+	231.02972	147.2
[M+H-H2O]+	175.06382	138.4
[M+HCOO]-	237.06476	160.7
[M+CH3COO]-	251.08041	185.2
[M+Na-2H]-	213.04123	146.9
[M]+	192.06601	143.5
[M]-	192.06711	143.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe