CID 3046291

61940-72-5

Structural Information

Molecular Formula

C₇H₁₆O₃

SMILES

CC(C)COCC(CO)O

InChI

InChI=1S/C7H16O3/c1-6(2)4-10-5-7(9)3-8/h6-9H,3-5H2,1-2H3

InChIKey

XGHAAJWWNQHCQI-UHFFFAOYSA-N

Compound name

3-(2-methylpropoxy)propane-1,2-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 272
Patents: 148.10994 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]+	149.11722	134.7
[M+Na]+	171.09916	140.2
[M-H]-	147.10266	132.1
[M+NH4]+	166.14376	154.7
[M+K]+	187.07310	140.2
[M+H-H2O]+	131.10720	130.3
[M+HCOO]-	193.10814	153.9
[M+CH3COO]-	207.12379	172.5
[M+Na-2H]-	169.08461	137.6
[M]+	148.10939	135.6
[M]-	148.11049	135.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe