CID 15955739

Schembl6819638

Structural Information

Molecular Formula
C22H18FN3O3S
SMILES
COC(=O)C1=CC(=CC=C1)NC(=S)NC2=CC=C(C=C2)NC(=O)C3=CC=CC=C3F
InChI
InChI=1S/C22H18FN3O3S/c1-29-21(28)14-5-4-6-17(13-14)26-22(30)25-16-11-9-15(10-12-16)24-20(27)18-7-2-3-8-19(18)23/h2-13H,1H3,(H,24,27)(H2,25,26,30)
InChIKey
IAHNWFUEJBDAPZ-UHFFFAOYSA-N
Compound name
methyl 3-[[4-[(2-fluorobenzoyl)amino]phenyl]carbamothioylamino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

27
Patents

423.1053 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.11258 198.5
[M+Na]+ 446.09452 202.7
[M-H]- 422.09802 206.3
[M+NH4]+ 441.13912 207.2
[M+K]+ 462.06846 196.9
[M+H-H2O]+ 406.10256 187.4
[M+HCOO]- 468.10350 216.2
[M+CH3COO]- 482.11915 230.8
[M+Na-2H]- 444.07997 198.6
[M]+ 423.10475 197.9
[M]- 423.10585 197.9
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