CID 1385917

2,4-dihydro-4-[[(4-hydroxy-3-methoxyphenyl)methylene]amino]-5-(2-methoxyphenyl)-3h-1,2,4-triazole-3-thione

Structural Information

Molecular Formula

C₁₇H₁₆N₄O₃S

SMILES

COC1=CC=CC=C1C2=NNC(=S)N2N=CC3=CC(=C(C=C3)O)OC

InChI

InChI=1S/C17H16N4O3S/c1-23-14-6-4-3-5-12(14)16-19-20-17(25)21(16)18-10-11-7-8-13(22)15(9-11)24-2/h3-10,22H,1-2H3,(H,20,25)

InChIKey

RJNCEUGUHMJTTO-UHFFFAOYSA-N

Compound name

4-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-(2-methoxyphenyl)-1H-1,2,4-triazole-5-thione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 356.0943 Da
Monoisotopic Mass: 2.9
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]+	357.101576	182.0
[M+Na]+	379.083518	192.4
[M-H]-	355.087024	188.1
[M+NH4]+	374.128123	192.6
[M+K]+	395.057458	185.5
[M+H-H2O]+	339.091560	172.7
[M+HCOO]-	401.092501	199.1
[M+CH3COO]-	415.108151	192.4
[M+Na-2H]-	377.068966	182.2
[M]+	356.09375142	186.3
[M]-	356.09484858	186.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.