CID 3084206

Tiapirinol

Structural Information

Molecular Formula

C₁₂H₁₆N₂O₄S

SMILES

CC1=NC=C(C(=C1O)C2NC(CCS2)C(=O)O)CO

InChI

InChI=1S/C12H16N2O4S/c1-6-10(16)9(7(5-15)4-13-6)11-14-8(12(17)18)2-3-19-11/h4,8,11,14-16H,2-3,5H2,1H3,(H,17,18)

InChIKey

ZLIAWSCQKUNLSI-UHFFFAOYSA-N

Compound name

2-[3-hydroxy-5-(hydroxymethyl)-2-methyl-4-pyridinyl]-1,3-thiazinane-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 22
Patents: 284.08307 Da
Monoisotopic Mass: -2.4
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]+	285.090346	162.7
[M+Na]+	307.072288	168.5
[M-H]-	283.075794	161.2
[M+NH4]+	302.116893	173.5
[M+K]+	323.046228	163.2
[M+H-H2O]+	267.080330	155.8
[M+HCOO]-	329.081271	169.6
[M+CH3COO]-	343.096921	190.0
[M+Na-2H]-	305.057736	160.7
[M]+	284.08252142	158.8
[M]-	284.08361858	158.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe