CID 77488

3880-18-0

Structural Information

Molecular Formula

C₃H₂Cl₃NO

SMILES

C(=C(Cl)Cl)(C(=O)N)Cl

InChI

InChI=1S/C3H2Cl3NO/c4-1(2(5)6)3(7)8/h(H2,7,8)

InChIKey

BJVAUAPBLDCULS-UHFFFAOYSA-N

Compound name

2,3,3-trichloroprop-2-enamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 65
Patents: 172.9202 Da
Monoisotopic Mass: 1.7
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]+	173.92748	127.9
[M+Na]+	195.90942	136.4
[M-H]-	171.91292	126.6
[M+NH4]+	190.95402	148.5
[M+K]+	211.88336	132.0
[M+H-H2O]+	155.91746	126.7
[M+HCOO]-	217.91840	135.9
[M+CH3COO]-	231.93405	178.9
[M+Na-2H]-	193.89487	129.9
[M]+	172.91965	127.0
[M]-	172.92075	127.0

Literature stripe

literature stripe

Patent stripe

patents stripe