CID 15955584

Schembl6811152

Structural Information

Molecular Formula
C23H22FN3OS
SMILES
CC1=CC(=CC(=C1)CNC(=S)NC2=CC=C(C=C2)NC(=O)C3=CC=CC=C3F)C
InChI
InChI=1S/C23H22FN3OS/c1-15-11-16(2)13-17(12-15)14-25-23(29)27-19-9-7-18(8-10-19)26-22(28)20-5-3-4-6-21(20)24/h3-13H,14H2,1-2H3,(H,26,28)(H2,25,27,29)
InChIKey
BYOXFBXBCBBRPX-UHFFFAOYSA-N
Compound name
N-[4-[(3,5-dimethylphenyl)methylcarbamothioylamino]phenyl]-2-fluorobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

52
Patents

407.14676 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.15404 196.9
[M+Na]+ 430.13598 202.2
[M-H]- 406.13948 204.9
[M+NH4]+ 425.18058 207.0
[M+K]+ 446.10992 194.7
[M+H-H2O]+ 390.14402 186.1
[M+HCOO]- 452.14496 214.8
[M+CH3COO]- 466.16061 231.0
[M+Na-2H]- 428.12143 196.5
[M]+ 407.14621 195.8
[M]- 407.14731 195.8
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