CID 15955524

Schembl6815013

Structural Information

Molecular Formula
C22H18Cl2FN3O2S
SMILES
CC1=CC(=C(C=C1Cl)NC(=S)NC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3F)Cl)OC
InChI
InChI=1S/C22H18Cl2FN3O2S/c1-12-9-20(30-2)19(11-15(12)23)28-22(31)27-18-8-7-13(10-16(18)24)26-21(29)14-5-3-4-6-17(14)25/h3-11H,1-2H3,(H,26,29)(H2,27,28,31)
InChIKey
CYFLBMUSXCHZDN-UHFFFAOYSA-N
Compound name
N-[3-chloro-4-[(5-chloro-2-methoxy-4-methylphenyl)carbamothioylamino]phenyl]-2-fluorobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

40
Patents

477.0481 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 478.05538 207.6
[M+Na]+ 500.03732 215.6
[M-H]- 476.04082 215.7
[M+NH4]+ 495.08192 216.9
[M+K]+ 516.01126 207.2
[M+H-H2O]+ 460.04536 199.2
[M+HCOO]- 522.04630 216.7
[M+CH3COO]- 536.06195 239.8
[M+Na-2H]- 498.02277 205.5
[M]+ 477.04755 212.6
[M]- 477.04865 212.6
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