CID 3950

Lomustine

Structural Information

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

2D Structure

compound 2d structure
7
Annotation Hits

2300
References

41091
Patents

233.09311 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.10039 151.8
[M+Na]+ 256.08233 155.1
[M-H]- 232.08583 156.7
[M+NH4]+ 251.12693 170.3
[M+K]+ 272.05627 154.4
[M+H-H2O]+ 216.09037 145.2
[M+HCOO]- 278.09131 172.3
[M+CH3COO]- 292.10696 198.9
[M+Na-2H]- 254.06778 155.8
[M]+ 233.09256 151.0
[M]- 233.09366 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