CID 656655

Mitobronitol

Structural Information

Molecular Formula
C6H12Br2O4
SMILES
C([C@H]([C@H]([C@@H]([C@@H](CBr)O)O)O)O)Br
InChI
InChI=1S/C6H12Br2O4/c7-1-3(9)5(11)6(12)4(10)2-8/h3-6,9-12H,1-2H2/t3-,4-,5-,6-/m1/s1
InChIKey
VFKZTMPDYBFSTM-KVTDHHQDSA-N
Compound name
(2S,3S,4S,5S)-1,6-dibromohexane-2,3,4,5-tetrol
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

250
References

80336
Patents

305.91022 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.917496 150.7
[M+Na]+ 328.899438 157.5
[M-H]- 304.902944 149.8
[M+NH4]+ 323.944043 166.4
[M+K]+ 344.873378 141.6
[M+H-H2O]+ 288.907480 157.3
[M+HCOO]- 350.908421 158.9
[M+CH3COO]- 364.924071 197.9
[M+Na-2H]- 326.884886 151.7
[M]+ 305.90967142 180.9
[M]- 305.91076858 180.9
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