CID 98269

1-(2-chloroethyl)-1-nitroso-3-(3,3,5-trimethylcyclohexyl)urea

Structural Information

Molecular Formula
C12H22ClN3O2
SMILES
CC1CC(CC(C1)(C)C)NC(=O)N(CCCl)N=O
InChI
InChI=1S/C12H22ClN3O2/c1-9-6-10(8-12(2,3)7-9)14-11(17)16(15-18)5-4-13/h9-10H,4-8H2,1-3H3,(H,14,17)
InChIKey
VELVBXHUHDAZSG-UHFFFAOYSA-N
Compound name
1-(2-chloroethyl)-1-nitroso-3-(3,3,5-trimethylcyclohexyl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

275.14005 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 276.14733 162.9
[M+Na]+ 298.12927 167.9
[M-H]- 274.13277 168.4
[M+NH4]+ 293.17387 182.5
[M+K]+ 314.10321 166.8
[M+H-H2O]+ 258.13731 157.6
[M+HCOO]- 320.13825 182.5
[M+CH3COO]- 334.15390 209.9
[M+Na-2H]- 296.11472 165.4
[M]+ 275.13950 164.3
[M]- 275.14060 164.3
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

No patent data available for this compound.