CID 987649

1-(3,4-dimethoxyphenyl)-2-((1-phenyl-1h-tetraazol-5-yl)thio)ethanone

Structural Information

Molecular Formula

C₁₇H₁₆N₄O₃S

SMILES

COC1=C(C=C(C=C1)C(=O)CSC2=NN=NN2C3=CC=CC=C3)OC

InChI

InChI=1S/C17H16N4O3S/c1-23-15-9-8-12(10-16(15)24-2)14(22)11-25-17-18-19-20-21(17)13-6-4-3-5-7-13/h3-10H,11H2,1-2H3

InChIKey

LQKNJEUIJXRSJC-UHFFFAOYSA-N

Compound name

1-(3,4-dimethoxyphenyl)-2-(1-phenyltetrazol-5-yl)sulfanylethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 356.0943 Da
Monoisotopic Mass: 3.4
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	181.2
[M+Na]+	379.083518	190.7
[M-H]-	355.087024	186.7
[M+NH4]+	374.128123	190.8
[M+K]+	395.057458	185.6
[M+H-H2O]+	339.091560	170.9
[M+HCOO]-	401.092501	196.4
[M+CH3COO]-	415.108151	191.4
[M+Na-2H]-	377.068966	181.3
[M]+	356.09375142	187.7
[M]-	356.09484858	187.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.