CID 9958212

Schembl6814991

Structural Information

Molecular Formula
C29H25F2N3O2S
SMILES
CC(C1=CC=C(C=C1)F)NC(=S)NC2=CC(=C(C=C2)NC(=O)C3=CC=CC=C3F)OCC4=CC=CC=C4
InChI
InChI=1S/C29H25F2N3O2S/c1-19(21-11-13-22(30)14-12-21)32-29(37)33-23-15-16-26(34-28(35)24-9-5-6-10-25(24)31)27(17-23)36-18-20-7-3-2-4-8-20/h2-17,19H,18H2,1H3,(H,34,35)(H2,32,33,37)
InChIKey
OYIMPFKPTDVWJZ-UHFFFAOYSA-N
Compound name
2-fluoro-N-[4-[1-(4-fluorophenyl)ethylcarbamothioylamino]-2-phenylmethoxyphenyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

46
Patents

517.1636 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 518.17088 222.6
[M+Na]+ 540.15282 225.7
[M-H]- 516.15632 231.2
[M+NH4]+ 535.19742 227.0
[M+K]+ 556.12676 217.8
[M+H-H2O]+ 500.16086 209.1
[M+HCOO]- 562.16180 237.6
[M+CH3COO]- 576.17745 250.0
[M+Na-2H]- 538.13827 220.8
[M]+ 517.16305 220.7
[M]- 517.16415 220.7
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.