CID 68804

Elmustine

Structural Information

Molecular Formula
C5H10ClN3O3
SMILES
C(CO)NC(=O)N(CCCl)N=O
InChI
InChI=1S/C5H10ClN3O3/c6-1-3-9(8-12)5(11)7-2-4-10/h10H,1-4H2,(H,7,11)
InChIKey
YJZJEQBSODVMTH-UHFFFAOYSA-N
Compound name
1-(2-chloroethyl)-3-(2-hydroxyethyl)-1-nitrosourea
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

40
References

2022
Patents

195.04106 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 196.04834 138.7
[M+Na]+ 218.03028 145.0
[M-H]- 194.03378 140.5
[M+NH4]+ 213.07488 158.5
[M+K]+ 234.00422 144.8
[M+H-H2O]+ 178.03832 133.5
[M+HCOO]- 240.03926 162.0
[M+CH3COO]- 254.05491 190.0
[M+Na-2H]- 216.01573 144.5
[M]+ 195.04051 142.4
[M]- 195.04161 142.4
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