CID 21386953

18593-92-5

Structural Information

Molecular Formula

C₈H₁₈O

SMILES

CC(C)C(CO)C(C)C

InChI

InChI=1S/C8H18O/c1-6(2)8(5-9)7(3)4/h6-9H,5H2,1-4H3

InChIKey

IDGDEUZERZKYHG-UHFFFAOYSA-N

Compound name

3-methyl-2-propan-2-ylbutan-1-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 140
Patents: 130.13577 Da
Monoisotopic Mass: 2.5
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]+	131.14305	132.6
[M+Na]+	153.12499	137.9
[M-H]-	129.12849	131.4
[M+NH4]+	148.16959	154.1
[M+K]+	169.09893	138.2
[M+H-H2O]+	113.13303	128.4
[M+HCOO]-	175.13397	151.5
[M+CH3COO]-	189.14962	175.2
[M+Na-2H]-	151.11044	134.3
[M]+	130.13522	132.2
[M]-	130.13632	132.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe