CID 56936217

7-tridecen-2-one

Structural Information

Molecular Formula

C₁₃H₂₄O

SMILES

CCCCC/C=C/CCCCC(=O)C

InChI

InChI=1S/C13H24O/c1-3-4-5-6-7-8-9-10-11-12-13(2)14/h7-8H,3-6,9-12H2,1-2H3/b8-7+

InChIKey

LITVNQITKLTRSK-BQYQJAHWSA-N

Compound name

(E)-tridec-7-en-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 196.18271 Da
Monoisotopic Mass: 4.2
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]+	197.18999	151.4
[M+Na]+	219.17193	156.3
[M-H]-	195.17543	150.7
[M+NH4]+	214.21653	171.1
[M+K]+	235.14587	154.0
[M+H-H2O]+	179.17997	146.1
[M+HCOO]-	241.18091	172.7
[M+CH3COO]-	255.19656	188.8
[M+Na-2H]-	217.15738	153.6
[M]+	196.18216	154.8
[M]-	196.18326	154.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe