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]+ 385.13288 190.1
[M+Na]+ 407.11482 199.5
[M-H]- 383.11832 195.7
[M+NH4]+ 402.15942 198.9
[M+K]+ 423.08876 194.0
[M+H-H2O]+ 367.12286 179.7
[M+HCOO]- 429.12380 204.6
[M+CH3COO]- 443.13945 217.8
[M+Na-2H]- 405.10027 188.6
[M]+ 384.12505 197.7
[M]- 384.12615 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.