CID 99941

58484-20-1

Structural Information

Molecular Formula
C9H16ClN3O7
SMILES
C(CCl)N(C(=O)NC1C(C(C(C(C1O)O)O)O)O)N=O
InChI
InChI=1S/C9H16ClN3O7/c10-1-2-13(12-20)9(19)11-3-4(14)6(16)8(18)7(17)5(3)15/h3-8,14-18H,1-2H2,(H,11,19)
InChIKey
DKSKVMFAIUVFEW-UHFFFAOYSA-N
Compound name
1-(2-chloroethyl)-1-nitroso-3-(2,3,4,5,6-pentahydroxycyclohexyl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

313.0677 Da
Monoisotopic Mass

-2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.07498 162.8
[M+Na]+ 336.05692 167.0
[M+NH4]+ 331.10152 165.4
[M+K]+ 352.03086 167.3
[M-H]- 312.06042 160.3
[M+Na-2H]- 334.04237 161.1
[M]+ 313.06715 161.9
[M]- 313.06825 161.9
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.