CID 15955746

Schembl6816014

Structural Information

Molecular Formula
C22H18FN3O2S
SMILES
CC(=O)C1=CC(=CC=C1)NC(=S)NC2=CC=C(C=C2)NC(=O)C3=CC=CC=C3F
InChI
InChI=1S/C22H18FN3O2S/c1-14(27)15-5-4-6-18(13-15)26-22(29)25-17-11-9-16(10-12-17)24-21(28)19-7-2-3-8-20(19)23/h2-13H,1H3,(H,24,28)(H2,25,26,29)
InChIKey
FNCYDOXQZSNMDC-UHFFFAOYSA-N
Compound name
N-[4-[(3-acetylphenyl)carbamothioylamino]phenyl]-2-fluorobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

50
Patents

407.11038 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.11766 195.1
[M+Na]+ 430.09960 199.6
[M-H]- 406.10310 203.0
[M+NH4]+ 425.14420 204.5
[M+K]+ 446.07354 193.0
[M+H-H2O]+ 390.10764 184.3
[M+HCOO]- 452.10858 212.6
[M+CH3COO]- 466.12423 229.2
[M+Na-2H]- 428.08505 195.0
[M]+ 407.10983 193.3
[M]- 407.11093 193.3
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