CID 673457

(1s,2s)-1,2-bis(1h-benzimidazol-2-yl)ethane-1,2-diol

Structural Information

Molecular Formula
C16H14N4O2
SMILES
C1=CC=C2C(=C1)NC(=N2)[C@@H]([C@H](C3=NC4=CC=CC=C4N3)O)O
InChI
InChI=1S/C16H14N4O2/c21-13(15-17-9-5-1-2-6-10(9)18-15)14(22)16-19-11-7-3-4-8-12(11)20-16/h1-8,13-14,21-22H,(H,17,18)(H,19,20)/t13-,14-/m1/s1
InChIKey
ALWIRKFXMNFYBB-ZIAGYGMSSA-N
Compound name
(1S,2S)-1,2-bis(1H-benzimidazol-2-yl)ethane-1,2-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

294.11166 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.11894 163.9
[M+Na]+ 317.10088 173.2
[M-H]- 293.10438 164.1
[M+NH4]+ 312.14548 176.6
[M+K]+ 333.07482 166.3
[M+H-H2O]+ 277.10892 155.9
[M+HCOO]- 339.10986 178.8
[M+CH3COO]- 353.12551 173.7
[M+Na-2H]- 315.08633 167.9
[M]+ 294.11111 163.3
[M]- 294.11221 163.3
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.