CID 104140

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

Structural Information

Molecular Formula

C₁₀H₁₈O

SMILES

CC(=CCCC(C)(C)C=O)C

InChI

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

InChIKey

IHUYETNQLCGWSV-UHFFFAOYSA-N

Compound name

2,2,6-trimethylhept-5-enal

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 154.13577 Da
Monoisotopic Mass: 2.9
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]+	155.14305	136.6
[M+Na]+	177.12499	143.2
[M-H]-	153.12849	136.8
[M+NH4]+	172.16959	158.1
[M+K]+	193.09893	142.1
[M+H-H2O]+	137.13303	132.6
[M+HCOO]-	199.13397	157.3
[M+CH3COO]-	213.14962	179.9
[M+Na-2H]-	175.11044	141.2
[M]+	154.13522	138.4
[M]-	154.13632	138.4

Literature stripe

literature stripe

Patent stripe

patents stripe