CID 31679

23189-05-1

Structural Information

Molecular Formula
C19H20ClF3N2O4S
SMILES
CC(CC1=CC(=CC=C1)C(F)(F)F)NCCOC(=O)C2=CC(=C(C=C2)Cl)S(=O)(=O)N
InChI
InChI=1S/C19H20ClF3N2O4S/c1-12(9-13-3-2-4-15(10-13)19(21,22)23)25-7-8-29-18(26)14-5-6-16(20)17(11-14)30(24,27)28/h2-6,10-12,25H,7-9H2,1H3,(H2,24,27,28)
InChIKey
AGWGPIWOKZBXQW-UHFFFAOYSA-N
Compound name
2-[1-[3-(trifluoromethyl)phenyl]propan-2-ylamino]ethyl 4-chloro-3-sulfamoylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

464.07843 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.08571 198.9
[M+Na]+ 487.06765 205.0
[M+NH4]+ 482.11225 201.2
[M+K]+ 503.04159 199.7
[M-H]- 463.07115 196.0
[M+Na-2H]- 485.05310 201.6
[M]+ 464.07788 199.1
[M]- 464.07898 199.1
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.