CID 9912117

Schembl6814250

Structural Information

Molecular Formula
C21H18ClFN4O3S
SMILES
COC1=CC(=C(C=C1NC(=S)NC2=NC=C(C=C2)NC(=O)C3=CC=CC=C3F)Cl)OC
InChI
InChI=1S/C21H18ClFN4O3S/c1-29-17-10-18(30-2)16(9-14(17)22)26-21(31)27-19-8-7-12(11-24-19)25-20(28)13-5-3-4-6-15(13)23/h3-11H,1-2H3,(H,25,28)(H2,24,26,27,31)
InChIKey
AWPXBVFMDACJGY-UHFFFAOYSA-N
Compound name
N-[6-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]-3-pyridinyl]-2-fluorobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

65
Patents

460.0772 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.08448 204.1
[M+Na]+ 483.06642 211.1
[M-H]- 459.06992 211.5
[M+NH4]+ 478.11102 211.7
[M+K]+ 499.04036 204.1
[M+H-H2O]+ 443.07446 193.6
[M+HCOO]- 505.07540 217.4
[M+CH3COO]- 519.09105 236.9
[M+Na-2H]- 481.05187 204.4
[M]+ 460.07665 208.5
[M]- 460.07775 208.5
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