CID 6880174

478255-86-6

Structural Information

Molecular Formula
C24H22N4O2S
SMILES
CC1=CC(=CC=C1)C2=NNC(=S)N2/N=C/C3=CC(=C(C=C3)OC)OCC4=CC=CC=C4
InChI
InChI=1S/C24H22N4O2S/c1-17-7-6-10-20(13-17)23-26-27-24(31)28(23)25-15-19-11-12-21(29-2)22(14-19)30-16-18-8-4-3-5-9-18/h3-15H,16H2,1-2H3,(H,27,31)/b25-15+
InChIKey
NLZJLZCLMHGDIX-MFKUBSTISA-N
Compound name
4-[(E)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]-3-(3-methylphenyl)-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

430.14636 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.153636 204.4
[M+Na]+ 453.135578 213.7
[M-H]- 429.139084 214.1
[M+NH4]+ 448.180183 212.0
[M+K]+ 469.109518 204.9
[M+H-H2O]+ 413.143620 192.9
[M+HCOO]- 475.144561 221.7
[M+CH3COO]- 489.160211 213.4
[M+Na-2H]- 451.121026 203.7
[M]+ 430.14581142 208.6
[M]- 430.14690858 208.6
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.