CID 16447973

4-tert-butylbenzaldehyde [3-(4-ethoxyphenyl)-5-sulfanyl-4h-1,2,4-triazol-4-yl]hydrazone

Structural Information

Molecular Formula
C21H25N5OS
SMILES
CCOC1=CC=C(C=C1)C2=NNC(=S)N2N/N=C/C3=CC=C(C=C3)C(C)(C)C
InChI
InChI=1S/C21H25N5OS/c1-5-27-18-12-8-16(9-13-18)19-23-24-20(28)26(19)25-22-14-15-6-10-17(11-7-15)21(2,3)4/h6-14,25H,5H2,1-4H3,(H,24,28)/b22-14+
InChIKey
AUVFIIGUUGCWPR-HYARGMPZSA-N
Compound name
4-[(2E)-2-[(4-tert-butylphenyl)methylidene]hydrazinyl]-3-(4-ethoxyphenyl)-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

395.17798 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.18526 197.7
[M+Na]+ 418.16720 205.9
[M-H]- 394.17070 204.3
[M+NH4]+ 413.21180 207.1
[M+K]+ 434.14114 198.1
[M+H-H2O]+ 378.17524 187.6
[M+HCOO]- 440.17618 214.0
[M+CH3COO]- 454.19183 224.4
[M+Na-2H]- 416.15265 198.5
[M]+ 395.17743 200.7
[M]- 395.17853 200.7
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.