CID 99340

61137-51-7

Structural Information

Molecular Formula
C10H17Cl2N3O2
SMILES
C1CC(CCC1CCl)NC(=O)N(CCCl)N=O
InChI
InChI=1S/C10H17Cl2N3O2/c11-5-6-15(14-17)10(16)13-9-3-1-8(7-12)2-4-9/h8-9H,1-7H2,(H,13,16)
InChIKey
RVQVPYQLKZEUTR-UHFFFAOYSA-N
Compound name
1-(2-chloroethyl)-3-[4-(chloromethyl)cyclohexyl]-1-nitrosourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

2
Patents

281.0698 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.07708 163.4
[M+Na]+ 304.05902 167.8
[M-H]- 280.06252 167.9
[M+NH4]+ 299.10362 180.7
[M+K]+ 320.03296 165.2
[M+H-H2O]+ 264.06706 157.8
[M+HCOO]- 326.06800 178.6
[M+CH3COO]- 340.08365 207.4
[M+Na-2H]- 302.04447 165.4
[M]+ 281.06925 164.6
[M]- 281.07035 164.6
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