CID 1987920

577694-07-6

Structural Information

Molecular Formula
C16H15N3OS
SMILES
CN1C(=NN=C1SC/C=C/C2=CC=CC=C2)C3=CC=CO3
InChI
InChI=1S/C16H15N3OS/c1-19-15(14-10-5-11-20-14)17-18-16(19)21-12-6-9-13-7-3-2-4-8-13/h2-11H,12H2,1H3/b9-6+
InChIKey
NBVQVSJFKKHTMX-RMKNXTFCSA-N
Compound name
3-(furan-2-yl)-4-methyl-5-[(E)-3-phenylprop-2-enyl]sulfanyl-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

297.0936 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.10088 167.2
[M+Na]+ 320.08282 178.8
[M-H]- 296.08632 175.3
[M+NH4]+ 315.12742 181.9
[M+K]+ 336.05676 174.1
[M+H-H2O]+ 280.09086 159.0
[M+HCOO]- 342.09180 186.5
[M+CH3COO]- 356.10745 180.0
[M+Na-2H]- 318.06827 167.5
[M]+ 297.09305 173.5
[M]- 297.09415 173.5
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.