CID 1389340

477329-43-4

Structural Information

Molecular Formula
C24H22N4O3S
SMILES
CCOC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)C3=CC=C(C=C3)OC)C4=CN=CC=C4
InChI
InChI=1S/C24H22N4O3S/c1-3-31-21-12-8-19(9-13-21)28-23(18-5-4-14-25-15-18)26-27-24(28)32-16-22(29)17-6-10-20(30-2)11-7-17/h4-15H,3,16H2,1-2H3
InChIKey
NRHQKZFCMRZIGJ-UHFFFAOYSA-N
Compound name
2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

446.14127 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.14855 206.5
[M+Na]+ 469.13049 214.7
[M-H]- 445.13399 214.6
[M+NH4]+ 464.17509 211.8
[M+K]+ 485.10443 207.7
[M+H-H2O]+ 429.13853 194.5
[M+HCOO]- 491.13947 220.4
[M+CH3COO]- 505.15512 214.6
[M+Na-2H]- 467.11594 204.9
[M]+ 446.14072 212.7
[M]- 446.14182 212.7
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.