CID 551481

Schembl2141279

Structural Information

Molecular Formula

C₉H₁₄O

SMILES

CC1C2CCC(C2)C1C=O

InChI

InChI=1S/C9H14O/c1-6-7-2-3-8(4-7)9(6)5-10/h5-9H,2-4H2,1H3

InChIKey

RUIXAZHUDDLLKE-UHFFFAOYSA-N

Compound name

3-methylbicyclo[2.2.1]heptane-2-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 16
Patents: 138.10446 Da
Monoisotopic Mass: 2.2
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]+	139.111736	131.2
[M+Na]+	161.093678	139.3
[M-H]-	137.097184	134.2
[M+NH4]+	156.138283	158.4
[M+K]+	177.067618	137.4
[M+H-H2O]+	121.101720	127.6
[M+HCOO]-	183.102661	152.9
[M+CH3COO]-	197.118311	175.0
[M+Na-2H]-	159.079126	134.3
[M]+	138.10391142	130.4
[M]-	138.10500858	130.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe