CID 3049243

Brn 2305119

Structural Information

Molecular Formula
C9H16Cl2N6O4
SMILES
C(CN(C(=O)NCCCl)N=O)CN(C(=O)NCCCl)N=O
InChI
InChI=1S/C9H16Cl2N6O4/c10-2-4-12-8(18)16(14-20)6-1-7-17(15-21)9(19)13-5-3-11/h1-7H2,(H,12,18)(H,13,19)
InChIKey
KJTVVNPSXOCXBG-UHFFFAOYSA-N
Compound name
3-(2-chloroethyl)-1-[3-[2-chloroethylcarbamoyl(nitroso)amino]propyl]-1-nitrosourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

342.061 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.06828 176.9
[M+Na]+ 365.05022 180.5
[M-H]- 341.05372 181.6
[M+NH4]+ 360.09482 191.9
[M+K]+ 381.02416 181.2
[M+H-H2O]+ 325.05826 169.9
[M+HCOO]- 387.05920 199.9
[M+CH3COO]- 401.07485 229.6
[M+Na-2H]- 363.03567 179.7
[M]+ 342.06045 185.0
[M]- 342.06155 185.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.