CID 82488

10242-36-1

Structural Information

Molecular Formula

SMILES

C1=CC=[N+](C(=C1)CO)[O-]

InChI

InChI=1S/C6H7NO2/c8-5-6-3-1-2-4-7(6)9/h1-4,8H,5H2

InChIKey

FNHPXOZSWXLMGI-UHFFFAOYSA-N

Compound name

(1-oxidopyridin-1-ium-2-yl)methanol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 150
Patents: 125.047676 Da
Monoisotopic Mass: -0.4
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]+	126.05495	121.6
[M+Na]+	148.03689	130.3
[M-H]-	124.04040	121.8
[M+NH4]+	143.08150	141.1
[M+K]+	164.01083	123.8
[M+H-H2O]+	108.04494	121.1
[M+HCOO]-	170.04588	144.0
[M+CH3COO]-	184.06153	157.4
[M+Na-2H]-	146.02234	131.7
[M]+	125.04713	118.7
[M]-	125.04822	118.7

Literature stripe

literature stripe

Patent stripe

patents stripe