CID 15955526

Schembl6815054

Structural Information

Molecular Formula
C21H16Cl2FN3OS2
SMILES
CSC1=C(C=C(C=C1)NC(=S)NC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3F)Cl)Cl
InChI
InChI=1S/C21H16Cl2FN3OS2/c1-30-19-9-7-13(11-16(19)23)26-21(29)27-18-8-6-12(10-15(18)22)25-20(28)14-4-2-3-5-17(14)24/h2-11H,1H3,(H,25,28)(H2,26,27,29)
InChIKey
MCCBSHTWLVJVAO-UHFFFAOYSA-N
Compound name
N-[3-chloro-4-[(3-chloro-4-methylsulfanylphenyl)carbamothioylamino]phenyl]-2-fluorobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

33
Patents

479.00958 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 480.01686 201.0
[M+Na]+ 501.99880 208.5
[M-H]- 478.00230 208.4
[M+NH4]+ 497.04340 210.3
[M+K]+ 517.97274 198.2
[M+H-H2O]+ 462.00684 193.5
[M+HCOO]- 524.00778 204.9
[M+CH3COO]- 538.02343 208.6
[M+Na-2H]- 499.98425 199.8
[M]+ 479.00903 204.6
[M]- 479.01013 204.6
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