CID 15955655

Schembl6815860

Structural Information

Molecular Formula
C25H25F2N3OS
SMILES
CCCCC(C1=CC=C(C=C1)F)NC(=S)NC2=CC=C(C=C2)NC(=O)C3=CC=CC=C3F
InChI
InChI=1S/C25H25F2N3OS/c1-2-3-8-23(17-9-11-18(26)12-10-17)30-25(32)29-20-15-13-19(14-16-20)28-24(31)21-6-4-5-7-22(21)27/h4-7,9-16,23H,2-3,8H2,1H3,(H,28,31)(H2,29,30,32)
InChIKey
FUIGVZHIPMTNHN-UHFFFAOYSA-N
Compound name
2-fluoro-N-[4-[1-(4-fluorophenyl)pentylcarbamothioylamino]phenyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

38
Patents

453.16864 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 454.17592 207.4
[M+Na]+ 476.15786 210.5
[M-H]- 452.16136 213.1
[M+NH4]+ 471.20246 215.1
[M+K]+ 492.13180 202.7
[M+H-H2O]+ 436.16590 195.2
[M+HCOO]- 498.16684 222.5
[M+CH3COO]- 512.18249 239.0
[M+Na-2H]- 474.14331 205.2
[M]+ 453.16809 205.0
[M]- 453.16919 205.0
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