CID 15955547

Schembl6814829

Structural Information

Molecular Formula
C21H16Cl2FN3OS
SMILES
C1=CC=C(C(=C1)C(=O)NC2=CC=C(C=C2)NC(=S)NCC3=CC(=C(C=C3)Cl)Cl)F
InChI
InChI=1S/C21H16Cl2FN3OS/c22-17-10-5-13(11-18(17)23)12-25-21(29)27-15-8-6-14(7-9-15)26-20(28)16-3-1-2-4-19(16)24/h1-11H,12H2,(H,26,28)(H2,25,27,29)
InChIKey
WGQAWBNXIFFFSN-UHFFFAOYSA-N
Compound name
N-[4-[(3,4-dichlorophenyl)methylcarbamothioylamino]phenyl]-2-fluorobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

45
Patents

447.0375 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 448.04478 199.3
[M+Na]+ 470.02672 206.6
[M-H]- 446.03022 206.9
[M+NH4]+ 465.07132 209.5
[M+K]+ 486.00066 197.3
[M+H-H2O]+ 430.03476 191.0
[M+HCOO]- 492.03570 208.7
[M+CH3COO]- 506.05135 207.6
[M+Na-2H]- 468.01217 199.0
[M]+ 447.03695 201.9
[M]- 447.03805 201.9
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