CID 244832

80009-72-9

Structural Information

Molecular Formula

C₁₂H₁₆N₂O₄

SMILES

CC(C(C(C(C1=NC2=CC=CC=C2N1)O)O)O)O

InChI

InChI=1S/C12H16N2O4/c1-6(15)9(16)10(17)11(18)12-13-7-4-2-3-5-8(7)14-12/h2-6,9-11,15-18H,1H3,(H,13,14)

InChIKey

WGXKZQWMINLDMP-UHFFFAOYSA-N

Compound name

1-(1H-benzimidazol-2-yl)pentane-1,2,3,4-tetrol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 252.11101 Da
Monoisotopic Mass: -0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	253.118286	156.1
[M+Na]+	275.100228	161.6
[M-H]-	251.103734	151.7
[M+NH4]+	270.144833	169.5
[M+K]+	291.074168	158.3
[M+H-H2O]+	235.108270	149.8
[M+HCOO]-	297.109211	168.3
[M+CH3COO]-	311.124861	184.1
[M+Na-2H]-	273.085676	156.7
[M]+	252.11046142	153.5
[M]-	252.11155858	153.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe