CID 543879

28290-01-9

Structural Information

Molecular Formula

C₇H₁₂O

SMILES

CC1C(=O)CC1(C)C

InChI

InChI=1S/C7H12O/c1-5-6(8)4-7(5,2)3/h5H,4H2,1-3H3

InChIKey

RBHDWADFCMPOCU-UHFFFAOYSA-N

Compound name

2,3,3-trimethylcyclobutan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 15
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]+	113.09609	119.0
[M+Na]+	135.07803	127.3
[M-H]-	111.08153	123.7
[M+NH4]+	130.12263	138.0
[M+K]+	151.05197	129.7
[M+H-H2O]+	95.086070	111.6
[M+HCOO]-	157.08701	141.3
[M+CH3COO]-	171.10266	174.8
[M+Na-2H]-	133.06348	125.5
[M]+	112.08826	128.3
[M]-	112.08936	128.3

Literature stripe

literature stripe

Patent stripe

patents stripe