CID 294163

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

Structural Information

Molecular Formula
C7H15ClN2O
SMILES
CC(C)(C)NC(=O)NCCCl
InChI
InChI=1S/C7H15ClN2O/c1-7(2,3)10-6(11)9-5-4-8/h4-5H2,1-3H3,(H2,9,10,11)
InChIKey
GKCWAQWESJZYIT-UHFFFAOYSA-N
Compound name
1-tert-butyl-3-(2-chloroethyl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

56
Patents

178.0873 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 179.09458 140.9
[M+Na]+ 201.07652 147.5
[M-H]- 177.08002 141.3
[M+NH4]+ 196.12112 161.7
[M+K]+ 217.05046 145.4
[M+H-H2O]+ 161.08456 137.1
[M+HCOO]- 223.08550 159.8
[M+CH3COO]- 237.10115 183.9
[M+Na-2H]- 199.06197 146.6
[M]+ 178.08675 142.1
[M]- 178.08785 142.1
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

patents stripe