CID 24847493

102492-21-7

Structural Information

Molecular Formula
C9H16ClN3O7
SMILES
C(CCl)N(C(=O)N[C@H]1[C@@H]([C@H]([C@@H](OC1O)CO)O)O)N=O
InChI
InChI=1S/C9H16ClN3O7/c10-1-2-13(12-19)9(18)11-5-7(16)6(15)4(3-14)20-8(5)17/h4-8,14-17H,1-3H2,(H,11,18)/t4-,5-,6-,7-,8?/m0/s1
InChIKey
MYBLAOJMRYYKMS-CGRSDTJUSA-N
Compound name
1-(2-chloroethyl)-1-nitroso-3-[(3S,4S,5R,6S)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

313.0677 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.07498 165.1
[M+Na]+ 336.05692 169.8
[M+NH4]+ 331.10152 167.9
[M+K]+ 352.03086 169.7
[M-H]- 312.06042 164.3
[M+Na-2H]- 334.04237 163.5
[M]+ 313.06715 164.8
[M]- 313.06825 164.8
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

No patent data available for this compound.