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 163.2
[M+Na]+ 308.08282 175.7
[M-H]- 284.08632 171.8
[M+NH4]+ 303.12742 178.6
[M+K]+ 324.05676 171.8
[M+H-H2O]+ 268.09086 155.4
[M+HCOO]- 330.09180 182.6
[M+CH3COO]- 344.10745 176.7
[M+Na-2H]- 306.06827 163.3
[M]+ 285.09305 170.3
[M]- 285.09415 170.3
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.