CID 4049415

149082-03-1

Structural Information

Molecular Formula

C₈H₁₀N₂O₃

SMILES

CC1=CN=C(C(=C1[N+](=O)[O-])C)CO

InChI

InChI=1S/C8H10N2O3/c1-5-3-9-7(4-11)6(2)8(5)10(12)13/h3,11H,4H2,1-2H3

InChIKey

KBCDOXSSYLFMHH-UHFFFAOYSA-N

Compound name

(3,5-dimethyl-4-nitropyridin-2-yl)methanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 43
Patents: 182.06914 Da
Monoisotopic Mass: 0.6
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]+	183.07642	135.2
[M+Na]+	205.05836	144.2
[M-H]-	181.06186	137.2
[M+NH4]+	200.10296	153.1
[M+K]+	221.03230	138.3
[M+H-H2O]+	165.06640	133.9
[M+HCOO]-	227.06734	158.8
[M+CH3COO]-	241.08299	174.9
[M+Na-2H]-	203.04381	142.6
[M]+	182.06859	134.8
[M]-	182.06969	134.8

Literature stripe

literature stripe

Patent stripe

patents stripe