CID 213545

26690-91-5

Structural Information

Molecular Formula
C16H15N3O2S
SMILES
CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC(=O)C3=CC=CS3
InChI
InChI=1S/C16H15N3O2S/c1-11-14(17-15(20)13-9-6-10-22-13)16(21)19(18(11)2)12-7-4-3-5-8-12/h3-10H,1-2H3,(H,17,20)
InChIKey
UUURGDJLVCIDOM-UHFFFAOYSA-N
Compound name
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiophene-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

0
Patents

313.0885 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.09578 171.5
[M+Na]+ 336.07772 183.1
[M-H]- 312.08122 181.3
[M+NH4]+ 331.12232 188.0
[M+K]+ 352.05166 177.9
[M+H-H2O]+ 296.08576 163.9
[M+HCOO]- 358.08670 193.1
[M+CH3COO]- 372.10235 184.6
[M+Na-2H]- 334.06317 170.3
[M]+ 313.08795 177.2
[M]- 313.08905 177.2
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.