CID 4996790

5-amino-2-(pyrrolidin-1-yl)-n-[3-(trifluoromethyl)phenyl]benzene-1-sulfonamide

Structural Information

Molecular Formula
C17H18F3N3O2S
SMILES
C1CCN(C1)C2=C(C=C(C=C2)N)S(=O)(=O)NC3=CC=CC(=C3)C(F)(F)F
InChI
InChI=1S/C17H18F3N3O2S/c18-17(19,20)12-4-3-5-14(10-12)22-26(24,25)16-11-13(21)6-7-15(16)23-8-1-2-9-23/h3-7,10-11,22H,1-2,8-9,21H2
InChIKey
MGSGKNKREAYFRZ-UHFFFAOYSA-N
Compound name
5-amino-2-pyrrolidin-1-yl-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

2
Patents

385.10718 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.11446 184.0
[M+Na]+ 408.09640 191.1
[M-H]- 384.09990 188.2
[M+NH4]+ 403.14100 195.5
[M+K]+ 424.07034 184.7
[M+H-H2O]+ 368.10444 173.5
[M+HCOO]- 430.10538 196.3
[M+CH3COO]- 444.12103 217.5
[M+Na-2H]- 406.08185 184.6
[M]+ 385.10663 178.6
[M]- 385.10773 178.6
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

patents stripe