CID 15955707

Schembl6814972

Structural Information

Molecular Formula
C22H19ClFN3O2S
SMILES
CC(C1=C(C=C(C=C1)NC(=S)NC2=CC=C(C=C2)NC(=O)C3=CC=CC=C3F)Cl)O
InChI
InChI=1S/C22H19ClFN3O2S/c1-13(28)17-11-10-16(12-19(17)23)27-22(30)26-15-8-6-14(7-9-15)25-21(29)18-4-2-3-5-20(18)24/h2-13,28H,1H3,(H,25,29)(H2,26,27,30)
InChIKey
JRUUBDQAEFJKPD-UHFFFAOYSA-N
Compound name
N-[4-[[3-chloro-4-(1-hydroxyethyl)phenyl]carbamothioylamino]phenyl]-2-fluorobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

46
Patents

443.08707 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 444.09435 200.6
[M+Na]+ 466.07629 206.0
[M-H]- 442.07979 207.4
[M+NH4]+ 461.12089 209.4
[M+K]+ 482.05023 198.0
[M+H-H2O]+ 426.08433 191.5
[M+HCOO]- 488.08527 212.2
[M+CH3COO]- 502.10092 232.5
[M+Na-2H]- 464.06174 199.4
[M]+ 443.08652 201.0
[M]- 443.08762 201.0
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