CID 89413118

2381732-99-4

Structural Information

Molecular Formula

C₇H₈Cl₃NO₂

SMILES

C1C[C@@H]2C(=O)O[C@@H](N2C1)C(Cl)(Cl)Cl

InChI

InChI=1S/C7H8Cl3NO2/c8-7(9,10)6-11-3-1-2-4(11)5(12)13-6/h4,6H,1-3H2/t4-,6-/m1/s1

InChIKey

GWQBXRYSVSZLSL-INEUFUBQSA-N

Compound name

(3R,7aR)-3-(trichloromethyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c][1,3]oxazol-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 242.96207 Da
Monoisotopic Mass: 2.5
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]+	243.969346	154.6
[M+Na]+	265.951288	164.1
[M-H]-	241.954794	156.3
[M+NH4]+	260.995893	174.9
[M+K]+	281.925228	160.2
[M+H-H2O]+	225.959330	151.0
[M+HCOO]-	287.960271	157.8
[M+CH3COO]-	301.975921	186.2
[M+Na-2H]-	263.936736	156.0
[M]+	242.96152142	155.2
[M]-	242.96261858	155.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe