CID 9887351

1783978-03-9

Structural Information

Molecular Formula
C18H21F3N2O3S
SMILES
CCCNCCC1=CC=C(C=C1)NS(=O)(=O)C2=CC=C(C=C2)OC(F)(F)F
InChI
InChI=1S/C18H21F3N2O3S/c1-2-12-22-13-11-14-3-5-15(6-4-14)23-27(24,25)17-9-7-16(8-10-17)26-18(19,20)21/h3-10,22-23H,2,11-13H2,1H3
InChIKey
JGGQWSXZZQPZTR-UHFFFAOYSA-N
Compound name
N-[4-[2-(propylamino)ethyl]phenyl]-4-(trifluoromethoxy)benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

25
Patents

402.1225 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.12978 189.3
[M+Na]+ 425.11172 195.2
[M-H]- 401.11522 191.3
[M+NH4]+ 420.15632 199.7
[M+K]+ 441.08566 189.3
[M+H-H2O]+ 385.11976 178.0
[M+HCOO]- 447.12070 203.6
[M+CH3COO]- 461.13635 222.8
[M+Na-2H]- 423.09717 192.4
[M]+ 402.12195 189.5
[M]- 402.12305 189.5
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

patents stripe