CID 102700

3-methyl-4-heptanol

Structural Information

Molecular Formula

C₈H₁₈O

SMILES

CCCC(C(C)CC)O

InChI

InChI=1S/C8H18O/c1-4-6-8(9)7(3)5-2/h7-9H,4-6H2,1-3H3

InChIKey

JMRDKKYZLXDPLN-UHFFFAOYSA-N

Compound name

3-methylheptan-4-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 412
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	138.2
[M-H]-	129.12849	131.3
[M+NH4]+	148.16959	154.2
[M+K]+	169.09893	137.9
[M+H-H2O]+	113.13303	128.3
[M+HCOO]-	175.13397	152.5
[M+CH3COO]-	189.14962	174.3
[M+Na-2H]-	151.11044	135.6
[M]+	130.13522	132.9
[M]-	130.13632	132.9

Literature stripe

literature stripe

Patent stripe

patents stripe