CID 16073060

876934-56-4

Structural Information

Molecular Formula
C16H20N4O2S
SMILES
CC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)N3CCOCC3)C
InChI
InChI=1S/C16H20N4O2S/c1-12-3-5-14(6-4-12)20-13(2)17-18-16(20)23-11-15(21)19-7-9-22-10-8-19/h3-6H,7-11H2,1-2H3
InChIKey
LIPCBUCULKICSK-UHFFFAOYSA-N
Compound name
2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-morpholin-4-ylethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

0
Patents

332.1307 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.13798 178.1
[M+Na]+ 355.11992 185.7
[M-H]- 331.12342 183.2
[M+NH4]+ 350.16452 187.5
[M+K]+ 371.09386 181.8
[M+H-H2O]+ 315.12796 168.2
[M+HCOO]- 377.12890 188.5
[M+CH3COO]- 391.14455 187.4
[M+Na-2H]- 353.10537 175.8
[M]+ 332.13015 179.3
[M]- 332.13125 179.3
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.