CID 3003279

4-cyano-n-[(4-pentoxyphenyl)carbamothioyl]benzamide

Structural Information

Molecular Formula
C20H21N3O2S
SMILES
CCCCCOC1=CC=C(C=C1)NC(=S)NC(=O)C2=CC=C(C=C2)C#N
InChI
InChI=1S/C20H21N3O2S/c1-2-3-4-13-25-18-11-9-17(10-12-18)22-20(26)23-19(24)16-7-5-15(14-21)6-8-16/h5-12H,2-4,13H2,1H3,(H2,22,23,24,26)
InChIKey
DLFAAXLLDLPIQK-UHFFFAOYSA-N
Compound name
4-cyano-N-[(4-pentoxyphenyl)carbamothioyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

367.13544 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.14272 196.7
[M+Na]+ 390.12466 203.4
[M-H]- 366.12816 201.6
[M+NH4]+ 385.16926 207.3
[M+K]+ 406.09860 197.2
[M+H-H2O]+ 350.13270 181.5
[M+HCOO]- 412.13364 210.9
[M+CH3COO]- 426.14929 227.5
[M+Na-2H]- 388.11011 195.5
[M]+ 367.13489 193.6
[M]- 367.13599 193.6
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