CID 15955531

Schembl6819098

Structural Information

Molecular Formula
C21H18FN3O2S
SMILES
C1=CC=C(C(=C1)C(=O)NC2=CC=C(C=C2)NC(=S)NC3=CC=CC(=C3)CO)F
InChI
InChI=1S/C21H18FN3O2S/c22-19-7-2-1-6-18(19)20(27)23-15-8-10-16(11-9-15)24-21(28)25-17-5-3-4-14(12-17)13-26/h1-12,26H,13H2,(H,23,27)(H2,24,25,28)
InChIKey
ITFZRRMTMYJDPI-UHFFFAOYSA-N
Compound name
2-fluoro-N-[4-[[3-(hydroxymethyl)phenyl]carbamothioylamino]phenyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

48
Patents

395.11038 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.11766 190.0
[M+Na]+ 418.09960 194.6
[M-H]- 394.10310 196.6
[M+NH4]+ 413.14420 199.4
[M+K]+ 434.07354 187.3
[M+H-H2O]+ 378.10764 179.6
[M+HCOO]- 440.10858 207.3
[M+CH3COO]- 454.12423 223.9
[M+Na-2H]- 416.08505 191.2
[M]+ 395.10983 187.4
[M]- 395.11093 187.4
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