CID 208300

31967-00-7

Structural Information

Molecular Formula

C₁₀H₁₉NO

SMILES

CC1CCC(NC(=O)C1)C(C)C

InChI

InChI=1S/C10H19NO/c1-7(2)9-5-4-8(3)6-10(12)11-9/h7-9H,4-6H2,1-3H3,(H,11,12)

InChIKey

PUUQDDMRHVFUDQ-UHFFFAOYSA-N

Compound name

4-methyl-7-propan-2-ylazepan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 40
Patents: 169.14667 Da
Monoisotopic Mass: 2.2
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]+	170.15395	133.7
[M+Na]+	192.13589	137.2
[M-H]-	168.13939	135.2
[M+NH4]+	187.18049	151.0
[M+K]+	208.10983	139.8
[M+H-H2O]+	152.14393	128.1
[M+HCOO]-	214.14487	149.7
[M+CH3COO]-	228.16052	181.6
[M+Na-2H]-	190.12134	135.5
[M]+	169.14612	126.3
[M]-	169.14722	126.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe