CID 10200821

Schembl6815949

Structural Information

Molecular Formula
C21H17F2N3OS
SMILES
CC1=C(C=C(C=C1)NC(=S)NC2=CC=C(C=C2)NC(=O)C3=CC=CC=C3F)F
InChI
InChI=1S/C21H17F2N3OS/c1-13-6-7-16(12-19(13)23)26-21(28)25-15-10-8-14(9-11-15)24-20(27)17-4-2-3-5-18(17)22/h2-12H,1H3,(H,24,27)(H2,25,26,28)
InChIKey
BKJWSTYYRNWKAC-UHFFFAOYSA-N
Compound name
2-fluoro-N-[4-[(3-fluoro-4-methylphenyl)carbamothioylamino]phenyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

51
Patents

397.10605 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.11333 190.9
[M+Na]+ 420.09527 197.2
[M-H]- 396.09877 197.9
[M+NH4]+ 415.13987 201.3
[M+K]+ 436.06921 189.5
[M+H-H2O]+ 380.10331 179.5
[M+HCOO]- 442.10425 208.4
[M+CH3COO]- 456.11990 227.8
[M+Na-2H]- 418.08072 190.9
[M]+ 397.10550 188.2
[M]- 397.10660 188.2
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