CID 67516108

1374760-95-8

Structural Information

Molecular Formula
C17H17N3O2S
SMILES
CC1=CC=C(C=C1)OCC(=O)N(CC2=CC=CS2)C3=CC=NN3
InChI
InChI=1S/C17H17N3O2S/c1-13-4-6-14(7-5-13)22-12-17(21)20(16-8-9-18-19-16)11-15-3-2-10-23-15/h2-10H,11-12H2,1H3,(H,18,19)
InChIKey
QGDQESUNCJQMSA-UHFFFAOYSA-N
Compound name
2-(4-methylphenoxy)-N-(1H-pyrazol-5-yl)-N-(thiophen-2-ylmethyl)acetamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

386
Patents

327.10416 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.11144 174.2
[M+Na]+ 350.09338 185.9
[M+NH4]+ 345.13798 181.5
[M+K]+ 366.06732 181.2
[M-H]- 326.09688 178.6
[M+Na-2H]- 348.07883 182.7
[M]+ 327.10361 177.4
[M]- 327.10471 177.4
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