CID 15955548

Schembl6811739

Structural Information

Molecular Formula
C22H18FN3O3S
SMILES
C1OC2=C(O1)C=C(C=C2)CNC(=S)NC3=CC=C(C=C3)NC(=O)C4=CC=CC=C4F
InChI
InChI=1S/C22H18FN3O3S/c23-18-4-2-1-3-17(18)21(27)25-15-6-8-16(9-7-15)26-22(30)24-12-14-5-10-19-20(11-14)29-13-28-19/h1-11H,12-13H2,(H,25,27)(H2,24,26,30)
InChIKey
XCFJHUUAFAFTND-UHFFFAOYSA-N
Compound name
N-[4-(1,3-benzodioxol-5-ylmethylcarbamothioylamino)phenyl]-2-fluorobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

49
Patents

423.1053 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.11258 198.5
[M+Na]+ 446.09452 203.9
[M-H]- 422.09802 208.8
[M+NH4]+ 441.13912 207.8
[M+K]+ 462.06846 200.1
[M+H-H2O]+ 406.10256 189.2
[M+HCOO]- 468.10350 215.0
[M+CH3COO]- 482.11915 207.3
[M+Na-2H]- 444.07997 200.6
[M]+ 423.10475 199.3
[M]- 423.10585 199.3
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