CID 25093353

Tups

Structural Information

Molecular Formula
C14H18F3N3O4S
SMILES
CS(=O)(=O)N1CCC(CC1)NC(=O)NC2=CC=C(C=C2)OC(F)(F)F
InChI
InChI=1S/C14H18F3N3O4S/c1-25(22,23)20-8-6-11(7-9-20)19-13(21)18-10-2-4-12(5-3-10)24-14(15,16)17/h2-5,11H,6-9H2,1H3,(H2,18,19,21)
InChIKey
YORLNOBDSZJFQQ-UHFFFAOYSA-N
Compound name
1-(1-methylsulfonylpiperidin-4-yl)-3-[4-(trifluoromethoxy)phenyl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

23
References

127
Patents

381.09702 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.10430 180.4
[M+Na]+ 404.08624 184.9
[M-H]- 380.08974 180.7
[M+NH4]+ 399.13084 190.1
[M+K]+ 420.06018 181.1
[M+H-H2O]+ 364.09428 169.7
[M+HCOO]- 426.09522 190.0
[M+CH3COO]- 440.11087 215.7
[M+Na-2H]- 402.07169 182.5
[M]+ 381.09647 175.6
[M]- 381.09757 175.6
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