CID 15954706

Schembl6815238

Structural Information

Molecular Formula
C22H19ClFN3O3S
SMILES
COC1=CC(=C(C=C1NC(=S)NC2=CC=C(C=C2)NC(=O)C3=CC=CC=C3F)Cl)OC
InChI
InChI=1S/C22H19ClFN3O3S/c1-29-19-12-20(30-2)18(11-16(19)23)27-22(31)26-14-9-7-13(8-10-14)25-21(28)15-5-3-4-6-17(15)24/h3-12H,1-2H3,(H,25,28)(H2,26,27,31)
InChIKey
YAFBOBJTFGUEFR-UHFFFAOYSA-N
Compound name
N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]phenyl]-2-fluorobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

51
Patents

459.08197 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 460.08925 205.2
[M+Na]+ 482.07119 211.9
[M-H]- 458.07469 213.7
[M+NH4]+ 477.11579 214.2
[M+K]+ 498.04513 204.9
[M+H-H2O]+ 442.07923 195.4
[M+HCOO]- 504.08017 219.4
[M+CH3COO]- 518.09582 237.2
[M+Na-2H]- 480.05664 204.7
[M]+ 459.08142 209.5
[M]- 459.08252 209.5
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