CID 15955534

Schembl6819428

Structural Information

Molecular Formula
C21H18FN3O2S
SMILES
COC1=CC=CC(=C1)NC(=S)NC2=CC=C(C=C2)NC(=O)C3=CC=CC=C3F
InChI
InChI=1S/C21H18FN3O2S/c1-27-17-6-4-5-16(13-17)25-21(28)24-15-11-9-14(10-12-15)23-20(26)18-7-2-3-8-19(18)22/h2-13H,1H3,(H,23,26)(H2,24,25,28)
InChIKey
MXBTUGJTAZPKFP-UHFFFAOYSA-N
Compound name
2-fluoro-N-[4-[(3-methoxyphenyl)carbamothioylamino]phenyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

39
Patents

395.11038 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.11766 191.0
[M+Na]+ 418.09960 196.0
[M-H]- 394.10310 198.9
[M+NH4]+ 413.14420 201.1
[M+K]+ 434.07354 189.5
[M+H-H2O]+ 378.10764 180.1
[M+HCOO]- 440.10858 209.7
[M+CH3COO]- 454.12423 226.1
[M+Na-2H]- 416.08505 192.4
[M]+ 395.10983 190.1
[M]- 395.11093 190.1
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