CID 162035

Benzidol

Structural Information

Molecular Formula

C₁₇H₁₈N₂O₃

SMILES

C1=CC=C(C=C1)CN2C3=CC=CC=C3C(=N2)OCC(CO)O

InChI

InChI=1S/C17H18N2O3/c20-11-14(21)12-22-17-15-8-4-5-9-16(15)19(18-17)10-13-6-2-1-3-7-13/h1-9,14,20-21H,10-12H2

InChIKey

DNRGADIEZZFWOT-UHFFFAOYSA-N

Compound name

3-(1-benzylindazol-3-yl)oxypropane-1,2-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 8
Patents: 298.13174 Da
Monoisotopic Mass: 2.2
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]+	299.139016	168.1
[M+Na]+	321.120958	175.9
[M-H]-	297.124464	170.8
[M+NH4]+	316.165563	181.8
[M+K]+	337.094898	170.8
[M+H-H2O]+	281.129000	159.3
[M+HCOO]-	343.129941	187.3
[M+CH3COO]-	357.145591	178.7
[M+Na-2H]-	319.106406	172.5
[M]+	298.13119142	170.8
[M]-	298.13228858	170.8

Literature stripe

literature stripe

Patent stripe

patents stripe