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 161.5
[M+Na]+ 336.05692 166.6
[M-H]- 312.06042 161.4
[M+NH4]+ 331.10152 174.3
[M+K]+ 352.03086 165.5
[M+H-H2O]+ 296.06496 156.8
[M+HCOO]- 358.06590 175.7
[M+CH3COO]- 372.08155 206.0
[M+Na-2H]- 334.04237 160.9
[M]+ 313.06715 160.7
[M]- 313.06825 160.7
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.