CID 3140955

Bas 02323690

Structural Information

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

2
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

patents stripe