CID 3023770

(1-bromocyclopentyl)-2-thienyl ketone

Structural Information

Molecular Formula

C₁₀H₁₁BrOS

SMILES

C1CCC(C1)(C(=O)C2=CC=CS2)Br

InChI

InChI=1S/C10H11BrOS/c11-10(5-1-2-6-10)9(12)8-4-3-7-13-8/h3-4,7H,1-2,5-6H2

InChIKey

ZUMUBEYQNBPOND-UHFFFAOYSA-N

Compound name

(1-bromocyclopentyl)-thiophen-2-ylmethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 257.9714 Da
Monoisotopic Mass: 3.5
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]+	258.978676	149.3
[M+Na]+	280.960618	161.1
[M-H]-	256.964124	159.1
[M+NH4]+	276.005223	175.6
[M+K]+	296.934558	150.7
[M+H-H2O]+	240.968660	151.4
[M+HCOO]-	302.969601	166.4
[M+CH3COO]-	316.985251	186.8
[M+Na-2H]-	278.946066	151.4
[M]+	257.97085142	167.8
[M]-	257.97194858	167.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe