CID 5370094

Grandlure iii

Structural Information

Molecular Formula

C₁₀H₁₆O

SMILES

CC1(CCC/C(=C/C=O)/C1)C

InChI

InChI=1S/C10H16O/c1-10(2)6-3-4-9(8-10)5-7-11/h5,7H,3-4,6,8H2,1-2H3/b9-5-

InChIKey

TYHKWUGMKWVPDI-UITAMQMPSA-N

Compound name

(2Z)-2-(3,3-dimethylcyclohexylidene)acetaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1124
Patents: 152.12012 Da
Monoisotopic Mass: 2.4
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]+	153.127396	133.1
[M+Na]+	175.109338	139.5
[M-H]-	151.112844	136.4
[M+NH4]+	170.153943	156.4
[M+K]+	191.083278	137.8
[M+H-H2O]+	135.117380	128.7
[M+HCOO]-	197.118321	153.7
[M+CH3COO]-	211.133971	175.7
[M+Na-2H]-	173.094786	138.4
[M]+	152.11957142	129.7
[M]-	152.12066858	129.7

Literature stripe

literature stripe

Patent stripe

patents stripe