CID 136783

3-butyl-2-heptanone

Structural Information

Molecular Formula

C₁₁H₂₂O

SMILES

CCCCC(CCCC)C(=O)C

InChI

InChI=1S/C11H22O/c1-4-6-8-11(10(3)12)9-7-5-2/h11H,4-9H2,1-3H3

InChIKey

JTBWYOMMEUSFLO-UHFFFAOYSA-N

Compound name

3-butylheptan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 30
Patents: 170.16707 Da
Monoisotopic Mass: 3.9
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]+	171.174346	144.0
[M+Na]+	193.156288	149.1
[M-H]-	169.159794	143.7
[M+NH4]+	188.200893	164.7
[M+K]+	209.130228	148.4
[M+H-H2O]+	153.164330	139.0
[M+HCOO]-	215.165271	164.7
[M+CH3COO]-	229.180921	185.1
[M+Na-2H]-	191.141736	146.0
[M]+	170.16652142	146.7
[M]-	170.16761858	146.7

Literature stripe

literature stripe

Patent stripe

patents stripe