CID 9972891

Ganu

Structural Information

Molecular Formula
C9H16ClN3O7
SMILES
C(CCl)N(C(=O)N[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)N=O
InChI
InChI=1S/C9H16ClN3O7/c10-1-2-13(12-19)9(18)11-8-7(17)6(16)5(15)4(3-14)20-8/h4-8,14-17H,1-3H2,(H,11,18)/t4-,5-,6+,7-,8-/m1/s1
InChIKey
ZOBLZIKVIHJGRN-JAJWTYFOSA-N
Compound name
1-(2-chloroethyl)-1-nitroso-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

15
References

186
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

patents stripe