CID 15955570

Schembl6815896

Structural Information

Molecular Formula
C21H17FIN3OS
SMILES
C1=CC=C(C(=C1)C(=O)NC2=CC=C(C=C2)NC(=S)NCC3=CC(=CC=C3)I)F
InChI
InChI=1S/C21H17FIN3OS/c22-19-7-2-1-6-18(19)20(27)25-16-8-10-17(11-9-16)26-21(28)24-13-14-4-3-5-15(23)12-14/h1-12H,13H2,(H,25,27)(H2,24,26,28)
InChIKey
DDPDJFFYINQJJJ-UHFFFAOYSA-N
Compound name
2-fluoro-N-[4-[(3-iodophenyl)methylcarbamothioylamino]phenyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

43
Patents

505.01212 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 506.01940 207.9
[M+Na]+ 528.00134 205.6
[M-H]- 504.00484 207.9
[M+NH4]+ 523.04594 213.2
[M+K]+ 543.97528 204.2
[M+H-H2O]+ 488.00938 193.3
[M+HCOO]- 550.01032 220.8
[M+CH3COO]- 564.02597 232.4
[M+Na-2H]- 525.98679 196.5
[M]+ 505.01157 202.7
[M]- 505.01267 202.7
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