CID 244838

860188-56-3

Structural Information

Molecular Formula
C13H18N2O6
SMILES
C1=CC=C2C(=C1)NC(=N2)C(C(C(C(C(CO)O)O)O)O)O
InChI
InChI=1S/C13H18N2O6/c16-5-8(17)9(18)10(19)11(20)12(21)13-14-6-3-1-2-4-7(6)15-13/h1-4,8-12,16-21H,5H2,(H,14,15)
InChIKey
CYKWATZSCQBYBA-UHFFFAOYSA-N
Compound name
1-(1H-benzimidazol-2-yl)hexane-1,2,3,4,5,6-hexol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

298.1165 Da
Monoisotopic Mass

-2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.12378 165.1
[M+Na]+ 321.10572 168.4
[M-H]- 297.10922 158.0
[M+NH4]+ 316.15032 174.8
[M+K]+ 337.07966 165.7
[M+H-H2O]+ 281.11376 158.9
[M+HCOO]- 343.11470 173.3
[M+CH3COO]- 357.13035 188.8
[M+Na-2H]- 319.09117 163.5
[M]+ 298.11595 161.5
[M]- 298.11705 161.5
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.