CID 102515

2-methylhexanal

Structural Information

Molecular Formula

C₇H₁₄O

SMILES

CCCCC(C)C=O

InChI

InChI=1S/C7H14O/c1-3-4-5-7(2)6-8/h6-7H,3-5H2,1-2H3

InChIKey

BHVGMUDWABJNRC-UHFFFAOYSA-N

Compound name

2-methylhexanal

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 0
References: 2457
Patents: 114.10446 Da
Monoisotopic Mass: 2.2
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]+	115.11174	125.0
[M+Na]+	137.09368	131.9
[M-H]-	113.09718	125.3
[M+NH4]+	132.13828	147.9
[M+K]+	153.06762	131.9
[M+H-H2O]+	97.101720	120.7
[M+HCOO]-	159.10266	148.0
[M+CH3COO]-	173.11831	172.2
[M+Na-2H]-	135.07913	130.5
[M]+	114.10391	126.8
[M]-	114.10501	126.8

Literature stripe

literature stripe

Patent stripe

patents stripe