CID 135703785

613249-15-3

Structural Information

Molecular Formula
C18H15N5OS
SMILES
COC1=CC=CC(=C1)C2=NNC(=S)N2/N=C/C3=CNC4=CC=CC=C43
InChI
InChI=1S/C18H15N5OS/c1-24-14-6-4-5-12(9-14)17-21-22-18(25)23(17)20-11-13-10-19-16-8-3-2-7-15(13)16/h2-11,19H,1H3,(H,22,25)/b20-11+
InChIKey
OZLOQANUIXMMCD-RGVLZGJSSA-N
Compound name
4-[(E)-1H-indol-3-ylmethylideneamino]-3-(3-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 179.5
[M+Na]+ 372.08895 194.4
[M+NH4]+ 367.13355 186.4
[M+K]+ 388.06289 188.1
[M-H]- 348.09245 183.8
[M+Na-2H]- 370.07440 187.8
[M]+ 349.09918 183.2
[M]- 349.10028 183.2
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.