CID 140554

Trans-3,4-dimethylcyclopentanone

Structural Information

Molecular Formula

C₇H₁₂O

SMILES

CC1CC(=O)CC1C

InChI

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

InChIKey

ZMGMYCHEWPVBEL-UHFFFAOYSA-N

Compound name

3,4-dimethylcyclopentan-1-one

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 170
Patents: 112.08881 Da
Monoisotopic Mass: 1.3
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	121.5
[M+Na]+	135.07803	129.8
[M-H]-	111.08153	125.4
[M+NH4]+	130.12263	146.5
[M+K]+	151.05197	129.0
[M+H-H2O]+	95.086070	117.3
[M+HCOO]-	157.08701	144.9
[M+CH3COO]-	171.10266	169.6
[M+Na-2H]-	133.06348	125.3
[M]+	112.08826	119.9
[M]-	112.08936	119.9

Literature stripe

literature stripe

Patent stripe

patents stripe