CID 1307772

97629-82-8

Structural Information

Molecular Formula
C16H14ClF3N2O4S
SMILES
C1CN(CCN1C(=O)C2=CC=CO2)S(=O)(=O)C3=CC(=C(C=C3)Cl)C(F)(F)F
InChI
InChI=1S/C16H14ClF3N2O4S/c17-13-4-3-11(10-12(13)16(18,19)20)27(24,25)22-7-5-21(6-8-22)15(23)14-2-1-9-26-14/h1-4,9-10H,5-8H2
InChIKey
CKGVGYKMLHRRGW-UHFFFAOYSA-N
Compound name
[4-[4-chloro-3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]-(furan-2-yl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

422.0315 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.03878 189.1
[M+Na]+ 445.02072 197.8
[M-H]- 421.02422 193.5
[M+NH4]+ 440.06532 198.2
[M+K]+ 460.99466 193.2
[M+H-H2O]+ 405.02876 179.4
[M+HCOO]- 467.02970 192.0
[M+CH3COO]- 481.04535 215.5
[M+Na-2H]- 443.00617 188.3
[M]+ 422.03095 188.9
[M]- 422.03205 188.9
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

No patent data available for this compound.