CID 92073

4-hydroxylomustine

Structural Information

Molecular Formula
C9H16ClN3O3
SMILES
C1CC(CCC1NC(=O)N(CCCl)N=O)O
InChI
InChI=1S/C9H16ClN3O3/c10-5-6-13(12-16)9(15)11-7-1-3-8(14)4-2-7/h7-8,14H,1-6H2,(H,11,15)
InChIKey
BTNKSMIZKSHDNT-UHFFFAOYSA-N
Compound name
1-(2-chloroethyl)-3-(4-hydroxycyclohexyl)-1-nitrosourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

7
Patents

249.08801 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.095286 153.9
[M+Na]+ 272.077228 157.8
[M-H]- 248.080734 157.9
[M+NH4]+ 267.121833 171.3
[M+K]+ 288.051168 156.7
[M+H-H2O]+ 232.085270 147.8
[M+HCOO]- 294.086211 173.2
[M+CH3COO]- 308.101861 199.8
[M+Na-2H]- 270.062676 157.0
[M]+ 249.08746142 153.1
[M]- 249.08855858 153.1
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