CID 15955527

Schembl6815506

Structural Information

Molecular Formula
C21H15FN4OS
SMILES
C1=CC=C(C(=C1)C(=O)NC2=CC=C(C=C2)NC(=S)NC3=CC=CC(=C3)C#N)F
InChI
InChI=1S/C21H15FN4OS/c22-19-7-2-1-6-18(19)20(27)24-15-8-10-16(11-9-15)25-21(28)26-17-5-3-4-14(12-17)13-23/h1-12H,(H,24,27)(H2,25,26,28)
InChIKey
GUBWQQZHHFGXAJ-UHFFFAOYSA-N
Compound name
N-[4-[(3-cyanophenyl)carbamothioylamino]phenyl]-2-fluorobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

42
Patents

390.09506 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.10234 203.0
[M+Na]+ 413.08428 210.7
[M-H]- 389.08778 208.9
[M+NH4]+ 408.12888 211.9
[M+K]+ 429.05822 202.4
[M+H-H2O]+ 373.09232 186.3
[M+HCOO]- 435.09326 217.4
[M+CH3COO]- 449.10891 209.5
[M+Na-2H]- 411.06973 202.6
[M]+ 390.09451 195.3
[M]- 390.09561 195.3
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