CID 6879984

478254-59-0

Structural Information

Molecular Formula
C20H21ClN4OS
SMILES
CCCCCOC1=CC=C(C=C1)/C=N/N2C(=NNC2=S)C3=CC=CC=C3Cl
InChI
InChI=1S/C20H21ClN4OS/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
XWVPOVYGMMFGRO-HYARGMPZSA-N
Compound name
3-(2-chlorophenyl)-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

400.11246 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.11974 194.7
[M+Na]+ 423.10168 204.5
[M-H]- 399.10518 200.9
[M+NH4]+ 418.14628 205.0
[M+K]+ 439.07562 195.2
[M+H-H2O]+ 383.10972 184.7
[M+HCOO]- 445.11066 207.2
[M+CH3COO]- 459.12631 204.1
[M+Na-2H]- 421.08713 193.6
[M]+ 400.11191 200.5
[M]- 400.11301 200.5
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

No patent data available for this compound.