CID 15955506

Schembl6814947

Structural Information

Molecular Formula
C21H16ClF2N3O2S2
SMILES
CS(=O)C1=C(C=C(C=C1)NC(=S)NC2=CC=C(C=C2)NC(=O)C3=C(C=CC=C3F)F)Cl
InChI
InChI=1S/C21H16ClF2N3O2S2/c1-31(29)18-10-9-14(11-15(18)22)27-21(30)26-13-7-5-12(6-8-13)25-20(28)19-16(23)3-2-4-17(19)24/h2-11H,1H3,(H,25,28)(H2,26,27,30)
InChIKey
LXTQNRUZXAYOQR-UHFFFAOYSA-N
Compound name
N-[4-[(3-chloro-4-methylsulfinylphenyl)carbamothioylamino]phenyl]-2,6-difluorobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

36
Patents

479.03406 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 480.04134 202.1
[M+Na]+ 502.02328 208.8
[M-H]- 478.02678 208.5
[M+NH4]+ 497.06788 210.3
[M+K]+ 517.99722 199.4
[M+H-H2O]+ 462.03132 192.4
[M+HCOO]- 524.03226 208.8
[M+CH3COO]- 538.04791 238.5
[M+Na-2H]- 500.00873 200.2
[M]+ 479.03351 203.3
[M]- 479.03461 203.3
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