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 171.7
[M+Na]+ 373.96272 182.0
[M-H]- 349.96622 178.6
[M+NH4]+ 369.00732 186.0
[M+K]+ 389.93666 178.5
[M+H-H2O]+ 333.97076 166.9
[M+HCOO]- 395.97170 178.3
[M+CH3COO]- 409.98735 203.5
[M+Na-2H]- 371.94817 172.3
[M]+ 350.97295 180.7
[M]- 350.97405 180.7
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