CID 4988583

1-(3,4-dimethoxyphenyl)-2-{[4-ethyl-5-(2-pyridinyl)-4h-1,2,4-triazol-3-yl]sulfanyl}ethanone

Structural Information

Molecular Formula
C19H20N4O3S
SMILES
CCN1C(=NN=C1SCC(=O)C2=CC(=C(C=C2)OC)OC)C3=CC=CC=N3
InChI
InChI=1S/C19H20N4O3S/c1-4-23-18(14-7-5-6-10-20-14)21-22-19(23)27-12-15(24)13-8-9-16(25-2)17(11-13)26-3/h5-11H,4,12H2,1-3H3
InChIKey
NXFYJNKBGDZHSZ-UHFFFAOYSA-N
Compound name
1-(3,4-dimethoxyphenyl)-2-[(4-ethyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

384.1256 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.132876 190.1
[M+Na]+ 407.114818 199.5
[M-H]- 383.118324 195.7
[M+NH4]+ 402.159423 198.9
[M+K]+ 423.088758 194.0
[M+H-H2O]+ 367.122860 179.7
[M+HCOO]- 429.123801 204.6
[M+CH3COO]- 443.139451 217.8
[M+Na-2H]- 405.100266 188.6
[M]+ 384.12505142 197.7
[M]- 384.12614858 197.7
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.