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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.96935 154.6
[M+Na]+ 265.95129 164.1
[M-H]- 241.95479 156.3
[M+NH4]+ 260.99589 174.9
[M+K]+ 281.92523 160.2
[M+H-H2O]+ 225.95933 151.0
[M+HCOO]- 287.96027 157.8
[M+CH3COO]- 301.97592 186.2
[M+Na-2H]- 263.93674 156.0
[M]+ 242.96152 155.2
[M]- 242.96262 155.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe