CID 100951642

1446134-16-2

Structural Information

Molecular Formula
C12H11Cl2NO5S
SMILES
CS(=O)(=O)OC1=C(C(=CC=C1)Cl)C2CC(=NO2)C(=O)CCl
InChI
InChI=1S/C12H11Cl2NO5S/c1-21(17,18)20-10-4-2-3-7(14)12(10)11-5-8(15-19-11)9(16)6-13/h2-4,11H,5-6H2,1H3
InChIKey
RIJGKBUFJQPBIG-UHFFFAOYSA-N
Compound name
[3-chloro-2-[3-(2-chloroacetyl)-4,5-dihydro-1,2-oxazol-5-yl]phenyl] methanesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

350.9735 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.98078 174.4
[M+Na]+ 373.96272 186.5
[M+NH4]+ 369.00732 180.4
[M+K]+ 389.93666 181.5
[M-H]- 349.96622 175.9
[M+Na-2H]- 371.94817 178.2
[M]+ 350.97295 177.4
[M]- 350.97405 177.4
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

patents stripe