CID 3072105

Brn 4886133

Structural Information

Molecular Formula
C20H21N3O4S
SMILES
CC1=CC=C(C=C1)C(=O)CSC2=NNC(=N2)C3=CC(=C(C(=C3)OC)OC)OC
InChI
InChI=1S/C20H21N3O4S/c1-12-5-7-13(8-6-12)15(24)11-28-20-21-19(22-23-20)14-9-16(25-2)18(27-4)17(10-14)26-3/h5-10H,11H2,1-4H3,(H,21,22,23)
InChIKey
XDOYTAWYHCHNPJ-UHFFFAOYSA-N
Compound name
1-(4-methylphenyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

399.12527 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.13255 193.7
[M+Na]+ 422.11449 202.6
[M-H]- 398.11799 199.4
[M+NH4]+ 417.15909 202.6
[M+K]+ 438.08843 197.1
[M+H-H2O]+ 382.12253 184.1
[M+HCOO]- 444.12347 207.8
[M+CH3COO]- 458.13912 219.0
[M+Na-2H]- 420.09994 190.9
[M]+ 399.12472 201.2
[M]- 399.12582 201.2
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.