CID 15955428

Schembl6816245

Structural Information

Molecular Formula
C23H21ClFN3O4S
SMILES
COC1=CC(=C(C=C1NC(=S)NC2=CC(=C(C=C2)NC(=O)C3=CC=CC=C3F)OC)Cl)OC
InChI
InChI=1S/C23H21ClFN3O4S/c1-30-19-12-21(32-3)18(11-15(19)24)28-23(33)26-13-8-9-17(20(10-13)31-2)27-22(29)14-6-4-5-7-16(14)25/h4-12H,1-3H3,(H,27,29)(H2,26,28,33)
InChIKey
OZLGQXCNURDBKQ-UHFFFAOYSA-N
Compound name
N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]-2-methoxyphenyl]-2-fluorobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

35
Patents

489.09253 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 490.09981 212.7
[M+Na]+ 512.08175 219.3
[M-H]- 488.08525 221.3
[M+NH4]+ 507.12635 220.5
[M+K]+ 528.05569 213.0
[M+H-H2O]+ 472.08979 202.5
[M+HCOO]- 534.09073 226.6
[M+CH3COO]- 548.10638 243.6
[M+Na-2H]- 510.06720 211.2
[M]+ 489.09198 219.1
[M]- 489.09308 219.1
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