CID 110923

6784-13-0

Structural Information

Molecular Formula

C₁₁H₁₈O

SMILES

CC1=CCC(CC1)C(C)CC=O

InChI

InChI=1S/C11H18O/c1-9-3-5-11(6-4-9)10(2)7-8-12/h3,8,10-11H,4-7H2,1-2H3

InChIKey

VJYFMQREUJXCQV-UHFFFAOYSA-N

Compound name

3-(4-methylcyclohex-3-en-1-yl)butanal

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 487
Patents: 166.13577 Da
Monoisotopic Mass: 2.3
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]+	167.14305	138.1
[M+Na]+	189.12499	143.6
[M-H]-	165.12849	141.2
[M+NH4]+	184.16959	158.8
[M+K]+	205.09893	142.2
[M+H-H2O]+	149.13303	132.7
[M+HCOO]-	211.13397	158.6
[M+CH3COO]-	225.14962	181.2
[M+Na-2H]-	187.11044	141.5
[M]+	166.13522	136.4
[M]-	166.13632	136.4

Literature stripe

literature stripe

Patent stripe

patents stripe