CID 5198

Semustine

Structural Information

Molecular Formula
C10H18ClN3O2
SMILES
CC1CCC(CC1)NC(=O)N(CCCl)N=O
InChI
InChI=1S/C10H18ClN3O2/c1-8-2-4-9(5-3-8)12-10(15)14(13-16)7-6-11/h8-9H,2-7H2,1H3,(H,12,15)
InChIKey
FVLVBPDQNARYJU-UHFFFAOYSA-N
Compound name
1-(2-chloroethyl)-3-(4-methylcyclohexyl)-1-nitrosourea
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

507
References

50091
Patents

247.10875 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.11603 154.7
[M+Na]+ 270.09797 162.6
[M+NH4]+ 265.14257 162.0
[M+K]+ 286.07191 157.3
[M-H]- 246.10147 157.3
[M+Na-2H]- 268.08342 158.7
[M]+ 247.10820 156.3
[M]- 247.10930 156.3
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

patents stripe