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 164.3
[M+Na]+ 336.05692 169.0
[M-H]- 312.06042 165.9
[M+NH4]+ 331.10152 176.3
[M+K]+ 352.03086 169.1
[M+H-H2O]+ 296.06496 158.7
[M+HCOO]- 358.06590 179.0
[M+CH3COO]- 372.08155 206.8
[M+Na-2H]- 334.04237 165.5
[M]+ 313.06715 165.6
[M]- 313.06825 165.6
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.