CID 472732

Nsc3156

Structural Information

Molecular Formula
C12H16N2O5
SMILES
C1=CC=C2C(=C1)NC(=N2)[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O
InChI
InChI=1S/C12H16N2O5/c15-5-8(16)9(17)10(18)11(19)12-13-6-3-1-2-4-7(6)14-12/h1-4,8-11,15-19H,5H2,(H,13,14)/t8-,9-,10+,11-/m1/s1
InChIKey
LBMJXDRTHCOBGU-CHWFTXMASA-N
Compound name
(1S,2R,3R,4R)-1-(1H-benzimidazol-2-yl)pentane-1,2,3,4,5-pentol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

268.10593 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.11321 158.5
[M+Na]+ 291.09515 163.2
[M-H]- 267.09865 152.7
[M+NH4]+ 286.13975 170.3
[M+K]+ 307.06909 160.0
[M+H-H2O]+ 251.10319 152.2
[M+HCOO]- 313.10413 169.4
[M+CH3COO]- 327.11978 184.3
[M+Na-2H]- 289.08060 158.8
[M]+ 268.10538 155.5
[M]- 268.10648 155.5
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

No patent data available for this compound.