CID 2782182

5-trichloromethyl-4,5-dihydro-5-isoxazolol

Structural Information

Molecular Formula

C₄H₄Cl₃NO₂

SMILES

C1C=NOC1(C(Cl)(Cl)Cl)O

InChI

InChI=1S/C4H4Cl3NO2/c5-4(6,7)3(9)1-2-8-10-3/h2,9H,1H2

InChIKey

VHZMBXBPSPAPRH-UHFFFAOYSA-N

Compound name

5-(trichloromethyl)-4H-1,2-oxazol-5-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 202.93076 Da
Monoisotopic Mass: 1.0
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]+	203.93804	133.7
[M+Na]+	225.91998	143.5
[M-H]-	201.92348	133.9
[M+NH4]+	220.96458	154.1
[M+K]+	241.89392	140.3
[M+H-H2O]+	185.92802	131.0
[M+HCOO]-	247.92896	138.9
[M+CH3COO]-	261.94461	174.8
[M+Na-2H]-	223.90543	141.0
[M]+	202.93021	134.9
[M]-	202.93131	134.9

Literature stripe

literature stripe

Patent stripe

patents stripe