CID 15955682

Schembl6815401

Structural Information

Molecular Formula
C21H17FIN3O2S
SMILES
COC1=C(C=C(C=C1)NC(=S)NC2=CC=C(C=C2)NC(=O)C3=CC=CC=C3F)I
InChI
InChI=1S/C21H17FIN3O2S/c1-28-19-11-10-15(12-18(19)23)26-21(29)25-14-8-6-13(7-9-14)24-20(27)16-4-2-3-5-17(16)22/h2-12H,1H3,(H,24,27)(H2,25,26,29)
InChIKey
JSNUDWAEDMKQFV-UHFFFAOYSA-N
Compound name
2-fluoro-N-[4-[(3-iodo-4-methoxyphenyl)carbamothioylamino]phenyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

34
Patents

521.007 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 522.01428 212.5
[M+Na]+ 543.99622 210.7
[M-H]- 519.99972 212.8
[M+NH4]+ 539.04082 217.3
[M+K]+ 559.97016 210.1
[M+H-H2O]+ 504.00426 197.7
[M+HCOO]- 566.00520 225.4
[M+CH3COO]- 580.02085 235.6
[M+Na-2H]- 541.98167 200.5
[M]+ 521.00645 208.9
[M]- 521.00755 208.9
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