CID 162512

Refchem:592457

Structural Information

Molecular Formula

C₁₁H₁₈O

SMILES

CC(=O)C1C2CCC(C2)C1(C)C

InChI

InChI=1S/C11H18O/c1-7(12)10-8-4-5-9(6-8)11(10,2)3/h8-10H,4-6H2,1-3H3

InChIKey

NGTMQRCBACIUES-UHFFFAOYSA-N

Compound name

1-(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)ethanone

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 1176
Patents: 166.13577 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]+	167.143046	140.3
[M+Na]+	189.124988	148.2
[M-H]-	165.128494	143.4
[M+NH4]+	184.169593	168.3
[M+K]+	205.098928	146.1
[M+H-H2O]+	149.133030	137.2
[M+HCOO]-	211.133971	160.2
[M+CH3COO]-	225.149621	181.4
[M+Na-2H]-	187.110436	142.3
[M]+	166.13522142	139.8
[M]-	166.13631858	139.8

Literature stripe

literature stripe

Patent stripe

patents stripe