CID 15955431

Schembl6816169

Structural Information

Molecular Formula
C23H20Cl2FN3O3S
SMILES
CC1=CC(=C(C=C1NC(=O)C2=CC=CC=C2F)Cl)NC(=S)NC3=CC(=C(C=C3OC)OC)Cl
InChI
InChI=1S/C23H20Cl2FN3O3S/c1-12-8-18(14(24)9-17(12)27-22(30)13-6-4-5-7-16(13)26)28-23(33)29-19-10-15(25)20(31-2)11-21(19)32-3/h4-11H,1-3H3,(H,27,30)(H2,28,29,33)
InChIKey
UAKKCEKMYCLDHQ-UHFFFAOYSA-N
Compound name
N-[5-chloro-4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]-2-methylphenyl]-2-fluorobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

47
Patents

507.05865 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 508.06593 214.8
[M+Na]+ 530.04787 222.8
[M-H]- 506.05137 223.1
[M+NH4]+ 525.09247 223.0
[M+K]+ 546.02181 215.2
[M+H-H2O]+ 490.05591 206.2
[M+HCOO]- 552.05685 223.7
[M+CH3COO]- 566.07250 246.1
[M+Na-2H]- 528.03332 211.8
[M]+ 507.05810 221.9
[M]- 507.05920 221.9
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