CID 16448008

624725-30-0

Structural Information

Molecular Formula
C23H21N5OS
SMILES
CCOC1=CC=C(C=C1)C2=NNC(=S)N2N/N=C/C3=CC=C(C=C3)C4=CC=CC=C4
InChI
InChI=1S/C23H21N5OS/c1-2-29-21-14-12-20(13-15-21)22-25-26-23(30)28(22)27-24-16-17-8-10-19(11-9-17)18-6-4-3-5-7-18/h3-16,27H,2H2,1H3,(H,26,30)/b24-16+
InChIKey
BSOJVMQGLYUZAW-LFVJCYFKSA-N
Compound name
3-(4-ethoxyphenyl)-4-[(2E)-2-[(4-phenylphenyl)methylidene]hydrazinyl]-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

415.14667 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.153946 198.1
[M+Na]+ 438.135888 206.5
[M-H]- 414.139394 207.6
[M+NH4]+ 433.180493 205.9
[M+K]+ 454.109828 197.1
[M+H-H2O]+ 398.143930 186.6
[M+HCOO]- 460.144871 216.6
[M+CH3COO]- 474.160521 207.0
[M+Na-2H]- 436.121336 199.7
[M]+ 415.14612142 199.7
[M]- 415.14721858 199.7
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.