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 197.3
[M+Na]+ 419.15122 205.6
[M-H]- 395.15472 202.5
[M+NH4]+ 414.19582 205.6
[M+K]+ 435.12516 199.6
[M+H-H2O]+ 379.15926 187.0
[M+HCOO]- 441.16020 209.4
[M+CH3COO]- 455.17585 220.1
[M+Na-2H]- 417.13667 196.3
[M]+ 396.16145 203.2
[M]- 396.16255 203.2
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.