CID 10139525

N-(4-{3-[1-(4-fluoro-phenyl)-ethyl]-thioureido}-phenyl)-4-trifluoromethyl-benzamide

Structural Information

Molecular Formula
C23H19F4N3OS
SMILES
CC(C1=CC=C(C=C1)F)NC(=S)NC2=CC=C(C=C2)NC(=O)C3=CC=C(C=C3)C(F)(F)F
InChI
InChI=1S/C23H19F4N3OS/c1-14(15-4-8-18(24)9-5-15)28-22(32)30-20-12-10-19(11-13-20)29-21(31)16-2-6-17(7-3-16)23(25,26)27/h2-14H,1H3,(H,29,31)(H2,28,30,32)
InChIKey
HNWMYUNXUZWIFV-UHFFFAOYSA-N
Compound name
N-[4-[1-(4-fluorophenyl)ethylcarbamothioylamino]phenyl]-4-(trifluoromethyl)benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

48
Patents

461.1185 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 462.12578 204.1
[M+Na]+ 484.10772 208.7
[M-H]- 460.11122 207.7
[M+NH4]+ 479.15232 211.5
[M+K]+ 500.08166 201.0
[M+H-H2O]+ 444.11576 190.9
[M+HCOO]- 506.11670 216.2
[M+CH3COO]- 520.13235 238.2
[M+Na-2H]- 482.09317 202.8
[M]+ 461.11795 198.4
[M]- 461.11905 198.4
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

patents stripe