CID 69037

Isopropylmalonic acid

Structural Information

Molecular Formula

C₆H₁₀O₄

SMILES

CC(C)C(C(=O)O)C(=O)O

InChI

InChI=1S/C6H10O4/c1-3(2)4(5(7)8)6(9)10/h3-4H,1-2H3,(H,7,8)(H,9,10)

InChIKey

DQEUFPARIOFOAI-UHFFFAOYSA-N

Compound name

2-propan-2-ylpropanedioic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1699
Patents: 146.0579 Da
Monoisotopic Mass: 0.9
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]+	147.06518	129.3
[M+Na]+	169.04712	135.3
[M-H]-	145.05062	127.0
[M+NH4]+	164.09172	148.9
[M+K]+	185.02106	135.8
[M+H-H2O]+	129.05516	125.2
[M+HCOO]-	191.05610	147.5
[M+CH3COO]-	205.07175	171.7
[M+Na-2H]-	167.03257	130.3
[M]+	146.05735	128.6
[M]-	146.05845	128.6

Literature stripe

literature stripe

Patent stripe

patents stripe