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

49935
Patents

247.10875 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.116026 156.4
[M+Na]+ 270.097968 160.3
[M-H]- 246.101474 161.6
[M+NH4]+ 265.142573 174.7
[M+K]+ 286.071908 159.4
[M+H-H2O]+ 230.106010 149.9
[M+HCOO]- 292.106951 176.6
[M+CH3COO]- 306.122601 203.1
[M+Na-2H]- 268.083416 159.2
[M]+ 247.10820142 156.4
[M]- 247.10929858 156.4
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