CID 936208

573940-90-6

Structural Information

Molecular Formula
C15H15N3OS
SMILES
CC1=CC=CC=C1CSC2=NN=C(N2C)C3=CC=CO3
InChI
InChI=1S/C15H15N3OS/c1-11-6-3-4-7-12(11)10-20-15-17-16-14(18(15)2)13-8-5-9-19-13/h3-9H,10H2,1-2H3
InChIKey
IOLBKWVZBRAVDJ-UHFFFAOYSA-N
Compound name
3-(furan-2-yl)-4-methyl-5-[(2-methylphenyl)methylsulfanyl]-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

285.0936 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.10088 163.5
[M+Na]+ 308.08282 179.1
[M+NH4]+ 303.12742 171.8
[M+K]+ 324.05676 173.3
[M-H]- 284.08632 169.5
[M+Na-2H]- 306.06827 172.2
[M]+ 285.09305 168.1
[M]- 285.09415 168.1
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.