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]+ 416.15395 198.1
[M+Na]+ 438.13589 206.5
[M-H]- 414.13939 207.6
[M+NH4]+ 433.18049 205.9
[M+K]+ 454.10983 197.1
[M+H-H2O]+ 398.14393 186.6
[M+HCOO]- 460.14487 216.6
[M+CH3COO]- 474.16052 207.0
[M+Na-2H]- 436.12134 199.7
[M]+ 415.14612 199.7
[M]- 415.14722 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.