CID 15955701

Schembl6815849

Structural Information

Molecular Formula
C22H19ClFN3O2S
SMILES
CC1=CC(=C(C=C1Cl)NC(=S)NC2=CC=C(C=C2)NC(=O)C3=CC=CC=C3F)OC
InChI
InChI=1S/C22H19ClFN3O2S/c1-13-11-20(29-2)19(12-17(13)23)27-22(30)26-15-9-7-14(8-10-15)25-21(28)16-5-3-4-6-18(16)24/h3-12H,1-2H3,(H,25,28)(H2,26,27,30)
InChIKey
PJERDGYIXQOMOU-UHFFFAOYSA-N
Compound name
N-[4-[(5-chloro-2-methoxy-4-methylphenyl)carbamothioylamino]phenyl]-2-fluorobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

36
Patents

443.08707 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 444.09435 202.6
[M+Na]+ 466.07629 209.5
[M-H]- 442.07979 211.0
[M+NH4]+ 461.12089 212.3
[M+K]+ 482.05023 201.7
[M+H-H2O]+ 426.08433 192.9
[M+HCOO]- 488.08527 216.5
[M+CH3COO]- 502.10092 235.0
[M+Na-2H]- 464.06174 201.7
[M]+ 443.08652 205.5
[M]- 443.08762 205.5
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

patents stripe