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 194.7
[M+Na]+ 403.15630 203.9
[M-H]- 379.15980 201.5
[M+NH4]+ 398.20090 205.2
[M+K]+ 419.13024 196.2
[M+H-H2O]+ 363.16434 185.0
[M+HCOO]- 425.16528 210.1
[M+CH3COO]- 439.18093 219.3
[M+Na-2H]- 401.14175 194.5
[M]+ 380.16653 198.4
[M]- 380.16763 198.4
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.