CID 40558

1,6-diazido-1,6-dideoxy-d-mannitol

Structural Information

Molecular Formula
C6H12N6O4
SMILES
C([C@H]([C@H]([C@@H]([C@@H](CN=[N+]=[N-])O)O)O)O)N=[N+]=[N-]
InChI
InChI=1S/C6H12N6O4/c7-11-9-1-3(13)5(15)6(16)4(14)2-10-12-8/h3-6,13-16H,1-2H2/t3-,4-,5-,6-/m1/s1
InChIKey
YZCLVXZZMAYDMT-KVTDHHQDSA-N
Compound name
(2R,3R,4R,5R)-1,6-diazidohexane-2,3,4,5-tetrol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

232.09201 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.09929 142.4
[M+Na]+ 255.08123 227.4
[M-H]- 231.08473 222.0
[M+NH4]+ 250.12583 215.9
[M+K]+ 271.05517 135.7
[M+H-H2O]+ 215.08927 144.1
[M+HCOO]- 277.09021 221.1
[M+CH3COO]- 291.10586 187.5
[M+Na-2H]- 253.06668 150.2
[M]+ 232.09146 200.0
[M]- 232.09256 200.0
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