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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.10158 181.2
[M+Na]+ 379.08352 190.7
[M-H]- 355.08702 186.7
[M+NH4]+ 374.12812 190.8
[M+K]+ 395.05746 185.6
[M+H-H2O]+ 339.09156 170.9
[M+HCOO]- 401.09250 196.4
[M+CH3COO]- 415.10815 191.4
[M+Na-2H]- 377.06897 181.3
[M]+ 356.09375 187.7
[M]- 356.09485 187.7
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.