CID 15955695

Schembl6814735

Structural Information

Molecular Formula
C21H17ClFN3O2S
SMILES
COC1=C(C=C(C=C1)NC(=S)NC2=CC=C(C=C2)NC(=O)C3=CC=C(C=C3)F)Cl
InChI
InChI=1S/C21H17ClFN3O2S/c1-28-19-11-10-17(12-18(19)22)26-21(29)25-16-8-6-15(7-9-16)24-20(27)13-2-4-14(23)5-3-13/h2-12H,1H3,(H,24,27)(H2,25,26,29)
InChIKey
QHMLBDNEVSOVMU-UHFFFAOYSA-N
Compound name
N-[4-[(3-chloro-4-methoxyphenyl)carbamothioylamino]phenyl]-4-fluorobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

44
Patents

429.0714 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.07868 197.6
[M+Na]+ 452.06062 204.2
[M-H]- 428.06412 205.9
[M+NH4]+ 447.10522 207.6
[M+K]+ 468.03456 196.4
[M+H-H2O]+ 412.06866 188.0
[M+HCOO]- 474.06960 211.9
[M+CH3COO]- 488.08525 230.8
[M+Na-2H]- 450.04607 198.0
[M]+ 429.07085 199.8
[M]- 429.07195 199.8
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