CID 1890833

675844-82-3

Structural Information

Molecular Formula
C15H19N3O2S
SMILES
CC(C)(C)C(=O)CSC1=NN=C(N1CC=C)C2=CC=CO2
InChI
InChI=1S/C15H19N3O2S/c1-5-8-18-13(11-7-6-9-20-11)16-17-14(18)21-10-12(19)15(2,3)4/h5-7,9H,1,8,10H2,2-4H3
InChIKey
MJMKITAFZAAHIU-UHFFFAOYSA-N
Compound name
1-[[5-(furan-2-yl)-4-prop-2-enyl-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

305.1198 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.12708 173.1
[M+Na]+ 328.10902 183.4
[M-H]- 304.11252 178.1
[M+NH4]+ 323.15362 187.6
[M+K]+ 344.08296 180.6
[M+H-H2O]+ 288.11706 166.0
[M+HCOO]- 350.11800 188.9
[M+CH3COO]- 364.13365 201.8
[M+Na-2H]- 326.09447 171.9
[M]+ 305.11925 181.0
[M]- 305.12035 181.0
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.