CID 24972658

3-{bicyclo[2.2.1]heptan-2-yl}propanal

Structural Information

Molecular Formula

C₁₀H₁₆O

SMILES

C1CC2CC1CC2CCC=O

InChI

InChI=1S/C10H16O/c11-5-1-2-9-6-8-3-4-10(9)7-8/h5,8-10H,1-4,6-7H2

InChIKey

NWPURTQHDQJYPZ-UHFFFAOYSA-N

Compound name

3-(2-bicyclo[2.2.1]heptanyl)propanal

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
Patents: 152.12012 Da
Monoisotopic Mass: 2.5
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]+	153.12740	136.6
[M+Na]+	175.10934	143.3
[M-H]-	151.11284	139.1
[M+NH4]+	170.15394	162.9
[M+K]+	191.08328	141.2
[M+H-H2O]+	135.11738	132.4
[M+HCOO]-	197.11832	157.9
[M+CH3COO]-	211.13397	177.0
[M+Na-2H]-	173.09479	139.7
[M]+	152.11957	135.8
[M]-	152.12067	135.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe