CID 9890498

Schembl6816019

Structural Information

Molecular Formula
C23H19F4N3OS
SMILES
CC1=C(C=CC(=C1)NC(=O)C2=CC(=C(C=C2F)F)F)NC(=S)NC(C)C3=CC=C(C=C3)F
InChI
InChI=1S/C23H19F4N3OS/c1-12-9-16(29-22(31)17-10-19(26)20(27)11-18(17)25)7-8-21(12)30-23(32)28-13(2)14-3-5-15(24)6-4-14/h3-11,13H,1-2H3,(H,29,31)(H2,28,30,32)
InChIKey
KSMCSBQUFXZXQL-UHFFFAOYSA-N
Compound name
2,4,5-trifluoro-N-[4-[1-(4-fluorophenyl)ethylcarbamothioylamino]-3-methylphenyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

35
Patents

461.1185 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 462.12578 206.0
[M+Na]+ 484.10772 212.7
[M-H]- 460.11122 210.4
[M+NH4]+ 479.15232 214.0
[M+K]+ 500.08166 204.5
[M+H-H2O]+ 444.11576 192.7
[M+HCOO]- 506.11670 219.4
[M+CH3COO]- 520.13235 242.3
[M+Na-2H]- 482.09317 201.3
[M]+ 461.11795 202.1
[M]- 461.11905 202.1
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.