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

3
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

literature stripe

Patent stripe

patents stripe