CID 12645066

3-bromocyclopent-1-ene-1-carbonitrile

Structural Information

Molecular Formula

SMILES

C1CC(=CC1Br)C#N

InChI

InChI=1S/C6H6BrN/c7-6-2-1-5(3-6)4-8/h3,6H,1-2H2

InChIKey

VIJFDNKQXWCYTH-UHFFFAOYSA-N

Compound name

3-bromocyclopentene-1-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 20
Patents: 170.96835 Da
Monoisotopic Mass: 1.5
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]+	171.97563	126.8
[M+Na]+	193.95757	141.0
[M-H]-	169.96107	131.8
[M+NH4]+	189.00217	150.0
[M+K]+	209.93151	129.9
[M+H-H2O]+	153.96561	120.8
[M+HCOO]-	215.96655	147.9
[M+CH3COO]-	229.98220	188.7
[M+Na-2H]-	191.94302	133.6
[M]+	170.96780	137.5
[M]-	170.96890	137.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe