CID 9560201

4-{[(e)-(2,3-dimethoxyphenyl)methylidene]amino}-5-(3-methylphenyl)-4h-1,2,4-triazole-3-thiol

Structural Information

Molecular Formula

C₁₈H₁₈N₄O₂S

SMILES

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

InChI

InChI=1S/C18H18N4O2S/c1-12-6-4-7-13(10-12)17-20-21-18(25)22(17)19-11-14-8-5-9-15(23-2)16(14)24-3/h4-11H,1-3H3,(H,21,25)/b19-11+

InChIKey

UNLNKEPMLPXRFR-YBFXNURJSA-N

Compound name

4-[(E)-(2,3-dimethoxyphenyl)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: 354.11505 Da
Monoisotopic Mass: 3.6
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]+	355.122326	183.5
[M+Na]+	377.104268	194.3
[M-H]-	353.107774	190.8
[M+NH4]+	372.148873	195.0
[M+K]+	393.078208	187.2
[M+H-H2O]+	337.112310	173.8
[M+HCOO]-	399.113251	201.6
[M+CH3COO]-	413.128901	194.4
[M+Na-2H]-	375.089716	183.3
[M]+	354.11450142	188.6
[M]-	354.11559858	188.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.