CID 16227009

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

Structural Information

Molecular Formula
C8H15ClN2O2
SMILES
CC(C(=O)NC(=O)NC(C)(C)C)Cl
InChI
InChI=1S/C8H15ClN2O2/c1-5(9)6(12)10-7(13)11-8(2,3)4/h5H,1-4H3,(H2,10,11,12,13)
InChIKey
RTIAQJPBFOSSDR-UHFFFAOYSA-N
Compound name
N-(tert-butylcarbamoyl)-2-chloropropanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

206.0822 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.08948 146.5
[M+Na]+ 229.07142 152.6
[M-H]- 205.07492 147.0
[M+NH4]+ 224.11602 166.0
[M+K]+ 245.04536 151.1
[M+H-H2O]+ 189.07946 142.7
[M+HCOO]- 251.08040 163.7
[M+CH3COO]- 265.09605 189.1
[M+Na-2H]- 227.05687 149.5
[M]+ 206.08165 147.6
[M]- 206.08275 147.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.