CID 39214

Nimustine

Structural Information

Molecular Formula
C9H13ClN6O2
SMILES
CC1=NC=C(C(=N1)N)CNC(=O)N(CCCl)N=O
InChI
InChI=1S/C9H13ClN6O2/c1-6-12-4-7(8(11)14-6)5-13-9(17)16(15-18)3-2-10/h4H,2-3,5H2,1H3,(H,13,17)(H2,11,12,14)
InChIKey
VFEDRRNHLBGPNN-UHFFFAOYSA-N
Compound name
3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-1-(2-chloroethyl)-1-nitrosourea
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

887
References

63608
Patents

272.07886 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.08614 157.5
[M+Na]+ 295.06808 166.5
[M+NH4]+ 290.11268 162.7
[M+K]+ 311.04202 162.4
[M-H]- 271.07158 159.1
[M+Na-2H]- 293.05353 162.5
[M]+ 272.07831 158.9
[M]- 272.07941 158.9
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

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