CID 3072108

Brn 4883342

Structural Information

Molecular Formula
C18H15N3O3S
SMILES
CC1=CC=C(C=C1)C(=O)CSC2=NNC(=N2)C3=CC4=C(C=C3)OCO4
InChI
InChI=1S/C18H15N3O3S/c1-11-2-4-12(5-3-11)14(22)9-25-18-19-17(20-21-18)13-6-7-15-16(8-13)24-10-23-15/h2-8H,9-10H2,1H3,(H,19,20,21)
InChIKey
DHWFSHGCLRANSA-UHFFFAOYSA-N
Compound name
2-[[5-(1,3-benzodioxol-5-yl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

353.0834 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.09068 179.1
[M+Na]+ 376.07262 192.8
[M+NH4]+ 371.11722 186.1
[M+K]+ 392.04656 188.8
[M-H]- 352.07612 185.3
[M+Na-2H]- 374.05807 184.5
[M]+ 353.08285 183.3
[M]- 353.08395 183.3
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.