CID 3062544

Brn 6428475

Structural Information

Molecular Formula
C10H18ClN3O6
SMILES
CO[C@@H]1C[C@H]([C@@H]([C@H](O1)CNC(=O)N(CCCl)N=O)O)O
InChI
InChI=1S/C10H18ClN3O6/c1-19-8-4-6(15)9(16)7(20-8)5-12-10(17)14(13-18)3-2-11/h6-9,15-16H,2-5H2,1H3,(H,12,17)/t6-,7-,8+,9+/m1/s1
InChIKey
PQKADEVKMDBNDD-HXFLIBJXSA-N
Compound name
1-(2-chloroethyl)-3-[[(2R,3S,4R,6S)-3,4-dihydroxy-6-methoxyoxan-2-yl]methyl]-1-nitrosourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

311.0884 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.09568 166.7
[M+Na]+ 334.07762 171.1
[M-H]- 310.08112 170.5
[M+NH4]+ 329.12222 180.0
[M+K]+ 350.05156 171.8
[M+H-H2O]+ 294.08566 160.4
[M+HCOO]- 356.08660 183.9
[M+CH3COO]- 370.10225 210.1
[M+Na-2H]- 332.06307 168.8
[M]+ 311.08785 170.2
[M]- 311.08895 170.2
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.