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 180.0
[M+Na]+ 376.07262 189.7
[M-H]- 352.07612 188.0
[M+NH4]+ 371.11722 190.9
[M+K]+ 392.04656 186.4
[M+H-H2O]+ 336.08066 172.8
[M+HCOO]- 398.08160 192.7
[M+CH3COO]- 412.09725 190.7
[M+Na-2H]- 374.05807 179.0
[M]+ 353.08285 184.6
[M]- 353.08395 184.6
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.