CID 54227233

1699999-32-0

Structural Information

Molecular Formula

C₇H₁₂O

SMILES

CC1(CC(C1)C=O)C

InChI

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

InChIKey

HIPQXNTZSDKPRC-UHFFFAOYSA-N

Compound name

3,3-dimethylcyclobutane-1-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 237
Patents: 112.08881 Da
Monoisotopic Mass: 1.4
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	119.9
[M+Na]+	135.078028	127.3
[M-H]-	111.081534	124.2
[M+NH4]+	130.122633	138.6
[M+K]+	151.051968	129.7
[M+H-H2O]+	95.086070	112.1
[M+HCOO]-	157.087011	142.3
[M+CH3COO]-	171.102661	173.7
[M+Na-2H]-	133.063476	127.0
[M]+	112.08826142	128.8
[M]-	112.08935858	128.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe