CID 161994

2,3,3-trichloro-1-butene

Structural Information

Molecular Formula

SMILES

CC(C(=C)Cl)(Cl)Cl

InChI

InChI=1S/C4H5Cl3/c1-3(5)4(2,6)7/h1H2,2H3

InChIKey

JGSZFBMMNJLGNP-UHFFFAOYSA-N

Compound name

2,3,3-trichlorobut-1-ene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 10
Patents: 157.94568 Da
Monoisotopic Mass: 2.8
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]+	158.952956	125.9
[M+Na]+	180.934898	135.4
[M-H]-	156.938404	125.1
[M+NH4]+	175.979503	147.9
[M+K]+	196.908838	130.8
[M+H-H2O]+	140.942940	124.9
[M+HCOO]-	202.943881	133.0
[M+CH3COO]-	216.959531	176.4
[M+Na-2H]-	178.920346	131.2
[M]+	157.94513142	126.9
[M]-	157.94622858	126.9

Literature stripe

literature stripe

Patent stripe

patents stripe