CID 16073048

Chembl213293

Structural Information

Molecular Formula
C19H20N4O2S
SMILES
CC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)NC3=CC(=CC=C3)OC)C
InChI
InChI=1S/C19H20N4O2S/c1-13-7-9-16(10-8-13)23-14(2)21-22-19(23)26-12-18(24)20-15-5-4-6-17(11-15)25-3/h4-11H,12H2,1-3H3,(H,20,24)
InChIKey
CPYOJSQLBXUSFK-UHFFFAOYSA-N
Compound name
N-(3-methoxyphenyl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

368.1307 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.13798 187.1
[M+Na]+ 391.11992 195.9
[M-H]- 367.12342 194.0
[M+NH4]+ 386.16452 197.8
[M+K]+ 407.09386 189.9
[M+H-H2O]+ 351.12796 177.2
[M+HCOO]- 413.12890 203.8
[M+CH3COO]- 427.14455 217.3
[M+Na-2H]- 389.10537 186.4
[M]+ 368.13015 192.3
[M]- 368.13125 192.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.