CID 9560551

738622-93-0

Structural Information

Molecular Formula
C20H21FN4OS
SMILES
CCCCCOC1=CC=C(C=C1)/C=N/N2C(=NNC2=S)C3=CC=CC=C3F
InChI
InChI=1S/C20H21FN4OS/c1-2-3-6-13-26-16-11-9-15(10-12-16)14-22-25-19(23-24-20(25)27)17-7-4-5-8-18(17)21/h4-5,7-12,14H,2-3,6,13H2,1H3,(H,24,27)/b22-14+
InChIKey
RPIGUDAXGDLPCF-HYARGMPZSA-N
Compound name
3-(2-fluorophenyl)-4-[(E)-(4-pentoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

384.142 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.14928 190.1
[M+Na]+ 407.13122 199.5
[M-H]- 383.13472 195.2
[M+NH4]+ 402.17582 200.2
[M+K]+ 423.10516 190.9
[M+H-H2O]+ 367.13926 178.9
[M+HCOO]- 429.14020 206.4
[M+CH3COO]- 443.15585 199.5
[M+Na-2H]- 405.11667 189.0
[M]+ 384.14145 193.1
[M]- 384.14255 193.1
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

No patent data available for this compound.