CID 15955523

Schembl6814101

Structural Information

Molecular Formula
C22H21FN4OS
SMILES
CN(C)C1=CC=CC(=C1)NC(=S)NC2=CC=C(C=C2)NC(=O)C3=CC=CC=C3F
InChI
InChI=1S/C22H21FN4OS/c1-27(2)18-7-5-6-17(14-18)26-22(29)25-16-12-10-15(11-13-16)24-21(28)19-8-3-4-9-20(19)23/h3-14H,1-2H3,(H,24,28)(H2,25,26,29)
InChIKey
OFRIYOPIHMUDLE-UHFFFAOYSA-N
Compound name
N-[4-[[3-(dimethylamino)phenyl]carbamothioylamino]phenyl]-2-fluorobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

53
Patents

408.142 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.14928 195.9
[M+Na]+ 431.13122 199.9
[M-H]- 407.13472 204.9
[M+NH4]+ 426.17582 205.8
[M+K]+ 447.10516 194.1
[M+H-H2O]+ 391.13926 184.5
[M+HCOO]- 453.14020 215.4
[M+CH3COO]- 467.15585 235.2
[M+Na-2H]- 429.11667 196.8
[M]+ 408.14145 194.6
[M]- 408.14255 194.6
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