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 173.2
[M+Na]+ 328.10902 184.1
[M+NH4]+ 323.15362 178.7
[M+K]+ 344.08296 180.9
[M-H]- 304.11252 174.5
[M+Na-2H]- 326.09447 176.9
[M]+ 305.11925 175.5
[M]- 305.12035 175.5
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.