CID 1386720

477329-48-9

Structural Information

Molecular Formula
C21H24N4O2S
SMILES
CCOC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)C(C)(C)C)C3=CN=CC=C3
InChI
InChI=1S/C21H24N4O2S/c1-5-27-17-10-8-16(9-11-17)25-19(15-7-6-12-22-13-15)23-24-20(25)28-14-18(26)21(2,3)4/h6-13H,5,14H2,1-4H3
InChIKey
YRZIOTDBIZCXCY-UHFFFAOYSA-N
Compound name
1-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-3,3-dimethylbutan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

396.162 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.16928 195.8
[M+Na]+ 419.15122 209.3
[M+NH4]+ 414.19582 201.3
[M+K]+ 435.12516 202.5
[M-H]- 395.15472 198.7
[M+Na-2H]- 417.13667 203.4
[M]+ 396.16145 199.0
[M]- 396.16255 199.0
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.