CID 5287974

2-cyclopropylmethylenepropanal

Structural Information

Molecular Formula

C₇H₁₂O

SMILES

C[C@@H](CC1CC1)C=O

InChI

InChI=1S/C7H12O/c1-6(5-8)4-7-2-3-7/h5-7H,2-4H2,1H3/t6-/m0/s1

InChIKey

NOQCSSAEKDLHCI-LURJTMIESA-N

Compound name

(2S)-3-cyclopropyl-2-methylpropanal

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 112.08881 Da
Monoisotopic Mass: 1.7
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]+	113.096086	123.5
[M+Na]+	135.078028	132.3
[M-H]-	111.081534	128.3
[M+NH4]+	130.122633	141.5
[M+K]+	151.051968	131.0
[M+H-H2O]+	95.086070	117.9
[M+HCOO]-	157.087011	146.8
[M+CH3COO]-	171.102661	174.4
[M+Na-2H]-	133.063476	129.5
[M]+	112.08826142	126.4
[M]-	112.08935858	126.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.