CID 15955576

Schembl6814151

Structural Information

Molecular Formula
C21H16ClF2N3OS
SMILES
C1=CC=C(C(=C1)C(=O)NC2=CC=C(C=C2)NC(=S)NCC3=CC(=C(C=C3)F)Cl)F
InChI
InChI=1S/C21H16ClF2N3OS/c22-17-11-13(5-10-19(17)24)12-25-21(29)27-15-8-6-14(7-9-15)26-20(28)16-3-1-2-4-18(16)23/h1-11H,12H2,(H,26,28)(H2,25,27,29)
InChIKey
DZBXBBOCBCCHOY-UHFFFAOYSA-N
Compound name
N-[4-[(3-chloro-4-fluorophenyl)methylcarbamothioylamino]phenyl]-2-fluorobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

53
Patents

431.06708 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.07436 196.6
[M+Na]+ 454.05630 203.5
[M-H]- 430.05980 203.4
[M+NH4]+ 449.10090 206.6
[M+K]+ 470.03024 194.5
[M+H-H2O]+ 414.06434 186.2
[M+HCOO]- 476.06528 209.7
[M+CH3COO]- 490.08093 231.2
[M+Na-2H]- 452.04175 196.2
[M]+ 431.06653 196.5
[M]- 431.06763 196.5
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