CID 3006468

Chembl101101

Structural Information

Molecular Formula
C18H13ClFN3O2S
SMILES
C1=COC(=C1)C(=O)NC2=CC=C(C=C2)NC(=S)NC3=CC(=C(C=C3)F)Cl
InChI
InChI=1S/C18H13ClFN3O2S/c19-14-10-13(7-8-15(14)20)23-18(26)22-12-5-3-11(4-6-12)21-17(24)16-2-1-9-25-16/h1-10H,(H,21,24)(H2,22,23,26)
InChIKey
ZTHGTVJGZCEEDP-UHFFFAOYSA-N
Compound name
N-[4-[(3-chloro-4-fluorophenyl)carbamothioylamino]phenyl]furan-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

26
Patents

389.0401 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.04738 189.8
[M+Na]+ 412.02932 197.3
[M-H]- 388.03282 199.5
[M+NH4]+ 407.07392 202.2
[M+K]+ 428.00326 191.1
[M+H-H2O]+ 372.03736 181.5
[M+HCOO]- 434.03830 205.3
[M+CH3COO]- 448.05395 199.9
[M+Na-2H]- 410.01477 190.2
[M]+ 389.03955 192.1
[M]- 389.04065 192.1
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