CID 86131868

7-ethyl-2,3,6,7-tetrahydrocyclopent[b]azepin-8(1h)-one

Structural Information

Molecular Formula

C₁₁H₁₅NO

SMILES

CCC1CC2=C(C1=O)NCCC=C2

InChI

InChI=1S/C11H15NO/c1-2-8-7-9-5-3-4-6-12-10(9)11(8)13/h3,5,8,12H,2,4,6-7H2,1H3

InChIKey

PESXRLFXJXVCHS-UHFFFAOYSA-N

Compound name

7-ethyl-2,3,6,7-tetrahydro-1H-cyclopenta[b]azepin-8-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 177.11537 Da
Monoisotopic Mass: 2.0
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]+	178.122646	136.5
[M+Na]+	200.104588	142.5
[M-H]-	176.108094	139.5
[M+NH4]+	195.149193	156.4
[M+K]+	216.078528	142.4
[M+H-H2O]+	160.112630	131.2
[M+HCOO]-	222.113571	155.2
[M+CH3COO]-	236.129221	180.8
[M+Na-2H]-	198.090036	140.2
[M]+	177.11482142	130.9
[M]-	177.11591858	130.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe