CID 11640186

Ach-806

Structural Information

Molecular Formula
C19H20F3N3O2S
SMILES
CCCCCOC1=C(C=C(C=C1)NC(=S)NC(=O)C2=CN=CC=C2)C(F)(F)F
InChI
InChI=1S/C19H20F3N3O2S/c1-2-3-4-10-27-16-8-7-14(11-15(16)19(20,21)22)24-18(28)25-17(26)13-6-5-9-23-12-13/h5-9,11-12H,2-4,10H2,1H3,(H2,24,25,26,28)
InChIKey
WJSGOXONRXFGRY-UHFFFAOYSA-N
Compound name
N-[[4-pentoxy-3-(trifluoromethyl)phenyl]carbamothioyl]pyridine-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

346
Patents

411.12283 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.13011 193.6
[M+Na]+ 434.11205 198.6
[M-H]- 410.11555 194.2
[M+NH4]+ 429.15665 202.5
[M+K]+ 450.08599 192.4
[M+H-H2O]+ 394.12009 181.6
[M+HCOO]- 456.12103 205.8
[M+CH3COO]- 470.13668 225.3
[M+Na-2H]- 432.09750 193.3
[M]+ 411.12228 192.5
[M]- 411.12338 192.5
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