CID 11699

3-hydroxy-2,2-dimethylpropanal

Structural Information

Molecular Formula

C₅H₁₀O₂

SMILES

CC(C)(CO)C=O

InChI

InChI=1S/C5H10O2/c1-5(2,3-6)4-7/h3,7H,4H2,1-2H3

InChIKey

JJMOMMLADQPZNY-UHFFFAOYSA-N

Compound name

3-hydroxy-2,2-dimethylpropanal

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 4385
Patents: 102.06808 Da
Monoisotopic Mass: -0.1
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]+	103.075356	119.2
[M+Na]+	125.057298	127.2
[M-H]-	101.060804	118.6
[M+NH4]+	120.101903	142.0
[M+K]+	141.031238	127.1
[M+H-H2O]+	85.065340	115.9
[M+HCOO]-	147.066281	141.0
[M+CH3COO]-	161.081931	164.7
[M+Na-2H]-	123.042746	127.1
[M]+	102.06753142	120.0
[M]-	102.06862858	120.0

Literature stripe

literature stripe

Patent stripe

patents stripe