CID 135703777

4-((1h-indol-3-ylmethylene)amino)-5-(4-methoxyphenyl)-4h-1,2,4-triazole-3-thiol

Structural Information

Molecular Formula
C18H15N5OS
SMILES
COC1=CC=C(C=C1)C2=NNC(=S)N2/N=C/C3=CNC4=CC=CC=C43
InChI
InChI=1S/C18H15N5OS/c1-24-14-8-6-12(7-9-14)17-21-22-18(25)23(17)20-11-13-10-19-16-5-3-2-4-15(13)16/h2-11,19H,1H3,(H,22,25)/b20-11+
InChIKey
XZSUQZONOBRLTG-RGVLZGJSSA-N
Compound name
4-[(E)-1H-indol-3-ylmethylideneamino]-3-(4-methoxyphenyl)-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

349.09973 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.10701 180.0
[M+Na]+ 372.08895 192.4
[M-H]- 348.09245 186.6
[M+NH4]+ 367.13355 192.6
[M+K]+ 388.06289 183.9
[M+H-H2O]+ 332.09699 171.4
[M+HCOO]- 394.09793 197.5
[M+CH3COO]- 408.11358 191.0
[M+Na-2H]- 370.07440 181.1
[M]+ 349.09918 183.7
[M]- 349.10028 183.7
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.