CID 102332590

Hwg 1608-pentanoic acid

Structural Information

Molecular Formula

C₁₁H₁₉N₃O₃

SMILES

CC(C)(C)C(CCC(=O)O)(CN1C=NC=N1)O

InChI

InChI=1S/C11H19N3O3/c1-10(2,3)11(17,5-4-9(15)16)6-14-8-12-7-13-14/h7-8,17H,4-6H2,1-3H3,(H,15,16)

InChIKey

QXZQYFLSTSUPGQ-UHFFFAOYSA-N

Compound name

4-hydroxy-5,5-dimethyl-4-(1,2,4-triazol-1-ylmethyl)hexanoic acid

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 0
Patents: 241.14264 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]+	242.149916	158.6
[M+Na]+	264.131858	164.8
[M-H]-	240.135364	155.5
[M+NH4]+	259.176463	172.5
[M+K]+	280.105798	163.1
[M+H-H2O]+	224.139900	151.8
[M+HCOO]-	286.140841	172.9
[M+CH3COO]-	300.156491	186.6
[M+Na-2H]-	262.117306	163.0
[M]+	241.14209142	159.5
[M]-	241.14318858	159.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.