CID 6879931

478256-67-6

Structural Information

Molecular Formula
C20H22N4OS
SMILES
CC(C)(C)C1=CC=C(C=C1)/C=N/N2C(=NNC2=S)C3=CC=CC=C3OC
InChI
InChI=1S/C20H22N4OS/c1-20(2,3)15-11-9-14(10-12-15)13-21-24-18(22-23-19(24)26)16-7-5-6-8-17(16)25-4/h5-13H,1-4H3,(H,23,26)/b21-13+
InChIKey
MYTKFWLXDPOZRI-FYJGNVAPSA-N
Compound name
4-[(E)-(4-tert-butylphenyl)methylideneamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

366.15143 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 367.15871 190.5
[M+Na]+ 389.14065 200.2
[M-H]- 365.14415 197.5
[M+NH4]+ 384.18525 201.6
[M+K]+ 405.11459 192.7
[M+H-H2O]+ 349.14869 181.0
[M+HCOO]- 411.14963 206.2
[M+CH3COO]- 425.16528 216.4
[M+Na-2H]- 387.12610 190.8
[M]+ 366.15088 193.9
[M]- 366.15198 193.9
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.