CID 3001502

135813-15-9

Structural Information

Molecular Formula
C13H13ClF3NO3S
SMILES
CC(C)OC(=S)NC1=CC(=C(C=C1)Cl)C(=O)OCC(F)(F)F
InChI
InChI=1S/C13H13ClF3NO3S/c1-7(2)21-12(22)18-8-3-4-10(14)9(5-8)11(19)20-6-13(15,16)17/h3-5,7H,6H2,1-2H3,(H,18,22)
InChIKey
AYVROXGTFYCQHY-UHFFFAOYSA-N
Compound name
2,2,2-trifluoroethyl 2-chloro-5-(propan-2-yloxycarbothioylamino)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

355.02567 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.03295 171.0
[M+Na]+ 378.01489 178.3
[M-H]- 354.01839 170.8
[M+NH4]+ 373.05949 185.1
[M+K]+ 393.98883 173.6
[M+H-H2O]+ 338.02293 163.1
[M+HCOO]- 400.02387 178.8
[M+CH3COO]- 414.03952 210.6
[M+Na-2H]- 376.00034 169.0
[M]+ 355.02512 173.5
[M]- 355.02622 173.5
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

No patent data available for this compound.