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]+ 312.095676 166.7
[M+Na]+ 334.077618 171.1
[M-H]- 310.081124 170.5
[M+NH4]+ 329.122223 180.0
[M+K]+ 350.051558 171.8
[M+H-H2O]+ 294.085660 160.4
[M+HCOO]- 356.086601 183.9
[M+CH3COO]- 370.102251 210.1
[M+Na-2H]- 332.063066 168.8
[M]+ 311.08785142 170.2
[M]- 311.08894858 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.