CID 311786

61137-61-9

Structural Information

Molecular Formula
C10H20ClN3O2
SMILES
CCCCCC(C)NC(=O)N(CCCl)N=O
InChI
InChI=1S/C10H20ClN3O2/c1-3-4-5-6-9(2)12-10(15)14(13-16)8-7-11/h9H,3-8H2,1-2H3,(H,12,15)
InChIKey
SDHVNVPZORKHFR-UHFFFAOYSA-N
Compound name
1-(2-chloroethyl)-3-heptan-2-yl-1-nitrosourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

3
Patents

249.1244 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.13168 160.3
[M+Na]+ 272.11362 164.9
[M-H]- 248.11712 162.7
[M+NH4]+ 267.15822 178.8
[M+K]+ 288.08756 164.3
[M+H-H2O]+ 232.12166 154.2
[M+HCOO]- 294.12260 182.3
[M+CH3COO]- 308.13825 206.3
[M+Na-2H]- 270.09907 162.6
[M]+ 249.12385 165.8
[M]- 249.12495 165.8
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