CID 54894

82608-06-8

Structural Information

Molecular Formula
C22H26F3N3O4S
SMILES
COC1=C(C=C(C=C1)S(=O)(=O)C)C(=O)NCCN2CCN(CC2)C3=CC=CC(=C3)C(F)(F)F
InChI
InChI=1S/C22H26F3N3O4S/c1-32-20-7-6-18(33(2,30)31)15-19(20)21(29)26-8-9-27-10-12-28(13-11-27)17-5-3-4-16(14-17)22(23,24)25/h3-7,14-15H,8-13H2,1-2H3,(H,26,29)
InChIKey
HAJTXSJCRLTGNH-UHFFFAOYSA-N
Compound name
2-methoxy-5-methylsulfonyl-N-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

485.1596 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 486.16688 211.9
[M+Na]+ 508.14882 216.6
[M-H]- 484.15232 213.9
[M+NH4]+ 503.19342 216.1
[M+K]+ 524.12276 210.7
[M+H-H2O]+ 468.15686 199.0
[M+HCOO]- 530.15780 217.8
[M+CH3COO]- 544.17345 235.9
[M+Na-2H]- 506.13427 210.9
[M]+ 485.15905 209.4
[M]- 485.16015 209.4
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.