CID 15074129

2-(propan-2-yl)cycloheptan-1-one

Structural Information

Molecular Formula

C₁₀H₁₈O

SMILES

CC(C)C1CCCCCC1=O

InChI

InChI=1S/C10H18O/c1-8(2)9-6-4-3-5-7-10(9)11/h8-9H,3-7H2,1-2H3

InChIKey

NABXJCRMBVOBFI-UHFFFAOYSA-N

Compound name

2-propan-2-ylcycloheptan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 76
Patents: 154.13577 Da
Monoisotopic Mass: 2.8
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	128.9
[M+Na]+	177.12499	131.8
[M-H]-	153.12849	132.8
[M+NH4]+	172.16959	148.5
[M+K]+	193.09893	135.2
[M+H-H2O]+	137.13303	124.6
[M+HCOO]-	199.13397	147.6
[M+CH3COO]-	213.14962	180.6
[M+Na-2H]-	175.11044	131.9
[M]+	154.13522	122.4
[M]-	154.13632	122.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe