CID 10319514

Sdz-pgu-693

Structural Information

Molecular Formula
C19H16Cl3NO3
SMILES
C1C[C@]2(N(C1=O)C[C@H](O2)COC3=CC=C(C=C3)Cl)C4=CC(=C(C=C4)Cl)Cl
InChI
InChI=1S/C19H16Cl3NO3/c20-13-2-4-14(5-3-13)25-11-15-10-23-18(24)7-8-19(23,26-15)12-1-6-16(21)17(22)9-12/h1-6,9,15H,7-8,10-11H2/t15-,19+/m0/s1
InChIKey
AUDZPOJILZPYBI-HNAYVOBHSA-N
Compound name
(2S,7aR)-2-[(4-chlorophenoxy)methyl]-7a-(3,4-dichlorophenyl)-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]oxazol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

411.01956 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.02684 194.8
[M+Na]+ 434.00878 205.2
[M-H]- 410.01228 203.0
[M+NH4]+ 429.05338 210.5
[M+K]+ 449.98272 198.8
[M+H-H2O]+ 394.01682 187.9
[M+HCOO]- 456.01776 198.9
[M+CH3COO]- 470.03341 204.5
[M+Na-2H]- 431.99423 192.2
[M]+ 411.01901 199.4
[M]- 411.02011 199.4
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

No patent data available for this compound.