CID 163345

4-heptenal, 2,5,6-trimethyl-

Structural Information

Molecular Formula

C₁₀H₁₈O

SMILES

CC(C)C(=CCC(C)C=O)C

InChI

InChI=1S/C10H18O/c1-8(2)10(4)6-5-9(3)7-11/h6-9H,5H2,1-4H3

InChIKey

XHOFTJRCBBQRFB-UHFFFAOYSA-N

Compound name

2,5,6-trimethylhept-4-enal

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 100
Patents: 154.13577 Da
Monoisotopic Mass: 3.0
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]+	155.14305	137.6
[M+Na]+	177.12499	143.3
[M-H]-	153.12849	137.6
[M+NH4]+	172.16959	158.8
[M+K]+	193.09893	142.7
[M+H-H2O]+	137.13303	133.1
[M+HCOO]-	199.13397	157.8
[M+CH3COO]-	213.14962	181.4
[M+Na-2H]-	175.11044	139.0
[M]+	154.13522	138.5
[M]-	154.13632	138.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe