CID 67516108

Fema no. 4809

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
4
Annotation Hits

1
References

421
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 175.4
[M+Na]+ 350.09338 183.2
[M-H]- 326.09688 184.0
[M+NH4]+ 345.13798 190.4
[M+K]+ 366.06732 179.2
[M+H-H2O]+ 310.10142 166.8
[M+HCOO]- 372.10236 195.5
[M+CH3COO]- 386.11801 186.9
[M+Na-2H]- 348.07883 174.9
[M]+ 327.10361 180.3
[M]- 327.10471 180.3
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