CID 3041706

3-(2-chloroethyl)-1-cyclohexyl-1-nitrosourea

Structural Information

Molecular Formula
C9H16ClN3O2
SMILES
C1CCC(CC1)N(C(=O)NCCCl)N=O
InChI
InChI=1S/C9H16ClN3O2/c10-6-7-11-9(14)13(12-15)8-4-2-1-3-5-8/h8H,1-7H2,(H,11,14)
InChIKey
IGMMTYZWNUSEEU-UHFFFAOYSA-N
Compound name
3-(2-chloroethyl)-1-cyclohexyl-1-nitrosourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

244
Patents

233.09311 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.100386 151.8
[M+Na]+ 256.082328 155.1
[M-H]- 232.085834 156.7
[M+NH4]+ 251.126933 170.3
[M+K]+ 272.056268 154.4
[M+H-H2O]+ 216.090370 145.2
[M+HCOO]- 278.091311 172.3
[M+CH3COO]- 292.106961 198.9
[M+Na-2H]- 254.067776 155.8
[M]+ 233.09256142 151.0
[M]- 233.09365858 151.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe