CID 3003713

Way 150138

Structural Information

Molecular Formula
C22H18Cl2FN3O3S
SMILES
COC1=CC(=C(C=C1NC(=S)NC2=C(C=C(C=C2)NC(=O)C3=CC=CC=C3F)Cl)Cl)OC
InChI
InChI=1S/C22H18Cl2FN3O3S/c1-30-19-11-20(31-2)18(10-15(19)24)28-22(32)27-17-8-7-12(9-14(17)23)26-21(29)13-5-3-4-6-16(13)25/h3-11H,1-2H3,(H,26,29)(H2,27,28,32)
InChIKey
NPZHFWHOVNAVCF-UHFFFAOYSA-N
Compound name
N-[3-chloro-4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]phenyl]-2-fluorobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

44
Patents

493.043 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 494.05028 209.9
[M+Na]+ 516.03222 217.6
[M-H]- 492.03572 218.1
[M+NH4]+ 511.07682 218.4
[M+K]+ 532.00616 210.0
[M+H-H2O]+ 476.04026 201.3
[M+HCOO]- 538.04120 219.2
[M+CH3COO]- 552.05685 241.9
[M+Na-2H]- 514.01767 208.2
[M]+ 493.04245 216.3
[M]- 493.04355 216.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe