CID 31201

Dimetan

Structural Information

Molecular Formula

C₁₁H₁₇NO₃

SMILES

CC1(CC(=CC(=O)C1)OC(=O)N(C)C)C

InChI

InChI=1S/C11H17NO3/c1-11(2)6-8(13)5-9(7-11)15-10(14)12(3)4/h5H,6-7H2,1-4H3

InChIKey

ITEQSCBLCCNACE-UHFFFAOYSA-N

Compound name

(5,5-dimethyl-3-oxocyclohexen-1-yl) N,N-dimethylcarbamate

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 3776
Patents: 211.12085 Da
Monoisotopic Mass: 1.2
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]+	212.12813	144.5
[M+Na]+	234.11007	151.5
[M-H]-	210.11357	149.7
[M+NH4]+	229.15467	166.0
[M+K]+	250.08401	152.2
[M+H-H2O]+	194.11811	139.5
[M+HCOO]-	256.11905	167.2
[M+CH3COO]-	270.13470	192.2
[M+Na-2H]-	232.09552	148.2
[M]+	211.12030	146.1
[M]-	211.12140	146.1

Literature stripe

literature stripe

Patent stripe

patents stripe