CID 9639762

497921-69-4

Structural Information

Molecular Formula
C21H24N4OS
SMILES
CCOC1=CC=CC(=C1)C2=NNC(=S)N2/N=C/C3=CC=C(C=C3)C(C)(C)C
InChI
InChI=1S/C21H24N4OS/c1-5-26-18-8-6-7-16(13-18)19-23-24-20(27)25(19)22-14-15-9-11-17(12-10-15)21(2,3)4/h6-14H,5H2,1-4H3,(H,24,27)/b22-14+
InChIKey
JZVCFMBYXPVJBD-HYARGMPZSA-N
Compound name
4-[(E)-(4-tert-butylphenyl)methylideneamino]-3-(3-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

380.16708 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.17436 193.9
[M+Na]+ 403.15630 207.6
[M+NH4]+ 398.20090 200.2
[M+K]+ 419.13024 199.6
[M-H]- 379.15980 198.3
[M+Na-2H]- 401.14175 202.0
[M]+ 380.16653 197.6
[M]- 380.16763 197.6
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

No patent data available for this compound.