CID 135651161

478255-55-9

Structural Information

Molecular Formula

C₁₇H₁₆N₄O₂S

SMILES

CC1=CC(=CC=C1)C2=NNC(=S)N2/N=C/C3=C(C(=CC=C3)OC)O

InChI

InChI=1S/C17H16N4O2S/c1-11-5-3-6-12(9-11)16-19-20-17(24)21(16)18-10-13-7-4-8-14(23-2)15(13)22/h3-10,22H,1-2H3,(H,20,24)/b18-10+

InChIKey

LRRKEPFQVURGTK-VCHYOVAHSA-N

Compound name

4-[(E)-(2-hydroxy-3-methoxyphenyl)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: 340.0994 Da
Monoisotopic Mass: 3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	341.106676	179.1
[M+Na]+	363.088618	190.0
[M-H]-	339.092124	185.3
[M+NH4]+	358.133223	190.6
[M+K]+	379.062558	182.3
[M+H-H2O]+	323.096660	170.1
[M+HCOO]-	385.097601	196.1
[M+CH3COO]-	399.113251	189.8
[M+Na-2H]-	361.074066	179.1
[M]+	340.09885142	182.1
[M]-	340.09994858	182.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.