CID 2814153

Oprea1_866682

Structural Information

Molecular Formula
C16H20N4O3S
SMILES
CC(C1=CC=CC=C1)N2C(=O)NN=C2SCC(=O)N3CCOCC3
InChI
InChI=1S/C16H20N4O3S/c1-12(13-5-3-2-4-6-13)20-15(22)17-18-16(20)24-11-14(21)19-7-9-23-10-8-19/h2-6,12H,7-11H2,1H3,(H,17,22)
InChIKey
RQOZUMHPGLSXHS-UHFFFAOYSA-N
Compound name
3-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-(1-phenylethyl)-1H-1,2,4-triazol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

348.1256 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.132876 179.9
[M+Na]+ 371.114818 185.7
[M-H]- 347.118324 183.5
[M+NH4]+ 366.159423 187.4
[M+K]+ 387.088758 181.7
[M+H-H2O]+ 331.122860 170.3
[M+HCOO]- 393.123801 188.2
[M+CH3COO]- 407.139451 188.0
[M+Na-2H]- 369.100266 177.3
[M]+ 348.12505142 179.1
[M]- 348.12614858 179.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.