CID 9893024

Schembl6815191

Structural Information

Molecular Formula
C30H25FN4O2S
SMILES
CC(C1=CC=C(C=C1)C#N)NC(=S)NC2=CC(=C(C=C2)NC(=O)C3=CC=CC=C3F)OCC4=CC=CC=C4
InChI
InChI=1S/C30H25FN4O2S/c1-20(23-13-11-21(18-32)12-14-23)33-30(38)34-24-15-16-27(35-29(36)25-9-5-6-10-26(25)31)28(17-24)37-19-22-7-3-2-4-8-22/h2-17,20H,19H2,1H3,(H,35,36)(H2,33,34,38)
InChIKey
NPQVRWPMPRBCQU-UHFFFAOYSA-N
Compound name
N-[4-[1-(4-cyanophenyl)ethylcarbamothioylamino]-2-phenylmethoxyphenyl]-2-fluorobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

34
Patents

524.1682 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 525.17548 239.1
[M+Na]+ 547.15742 244.6
[M-H]- 523.16092 246.0
[M+NH4]+ 542.20202 242.2
[M+K]+ 563.13136 235.0
[M+H-H2O]+ 507.16546 220.6
[M+HCOO]- 569.16640 250.9
[M+CH3COO]- 583.18205 256.1
[M+Na-2H]- 545.14287 235.6
[M]+ 524.16765 232.5
[M]- 524.16875 232.5
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.