CID 2578

Carmustine

Structural Information

Molecular Formula
C5H9Cl2N3O2
SMILES
C(CCl)NC(=O)N(CCCl)N=O
InChI
InChI=1S/C5H9Cl2N3O2/c6-1-3-8-5(11)10(9-12)4-2-7/h1-4H2,(H,8,11)
InChIKey
DLGOEMSEDOSKAD-UHFFFAOYSA-N
Compound name
1,3-bis(2-chloroethyl)-1-nitrosourea
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

4792
References

118705
Patents

213.00719 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.01447 141.0
[M+Na]+ 235.99641 149.7
[M+NH4]+ 231.04101 148.0
[M+K]+ 251.97035 144.6
[M-H]- 211.99991 141.2
[M+Na-2H]- 233.98186 144.8
[M]+ 213.00664 142.4
[M]- 213.00774 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