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 200.1
[M+Na]+ 487.06765 206.4
[M-H]- 463.07115 202.1
[M+NH4]+ 482.11225 208.8
[M+K]+ 503.04159 200.1
[M+H-H2O]+ 447.07569 190.3
[M+HCOO]- 509.07663 207.6
[M+CH3COO]- 523.09228 232.3
[M+Na-2H]- 485.05310 199.5
[M]+ 464.07788 202.0
[M]- 464.07898 202.0
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.