CID 100773

Sarmustine

Structural Information

Molecular Formula
C6H11ClN4O3
SMILES
CN(CC(=O)N)C(=O)N(CCCl)N=O
InChI
InChI=1S/C6H11ClN4O3/c1-10(4-5(8)12)6(13)11(9-14)3-2-7/h2-4H2,1H3,(H2,8,12)
InChIKey
HYHJFNXFVPGMBI-UHFFFAOYSA-N
Compound name
2-[[2-chloroethyl(nitroso)carbamoyl]-methylamino]acetamide
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

34
References

8079
Patents

222.05197 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.05925 147.2
[M+Na]+ 245.04119 152.9
[M-H]- 221.04469 151.3
[M+NH4]+ 240.08579 166.5
[M+K]+ 261.01513 154.4
[M+H-H2O]+ 205.04923 141.1
[M+HCOO]- 267.05017 171.8
[M+CH3COO]- 281.06582 203.5
[M+Na-2H]- 243.02664 150.1
[M]+ 222.05142 151.3
[M]- 222.05252 151.3
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