CID 1419798

477329-67-2

Structural Information

Molecular Formula
C25H24N4O4S
SMILES
CCOC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)C3=C(C=CC(=C3)OC)OC)C4=CN=CC=C4
InChI
InChI=1S/C25H24N4O4S/c1-4-33-19-9-7-18(8-10-19)29-24(17-6-5-13-26-15-17)27-28-25(29)34-16-22(30)21-14-20(31-2)11-12-23(21)32-3/h5-15H,4,16H2,1-3H3
InChIKey
SYMHMMUGGGTHJJ-UHFFFAOYSA-N
Compound name
1-(2,5-dimethoxyphenyl)-2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

476.15182 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.15910 213.9
[M+Na]+ 499.14104 222.1
[M-H]- 475.14454 222.3
[M+NH4]+ 494.18564 218.1
[M+K]+ 515.11498 215.6
[M+H-H2O]+ 459.14908 201.7
[M+HCOO]- 521.15002 227.6
[M+CH3COO]- 535.16567 221.7
[M+Na-2H]- 497.12649 211.3
[M]+ 476.15127 222.2
[M]- 476.15237 222.2
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.