CID 1473242

N,n-dimethyl-4-(4-phenyl-1h-pyrazol-3-yl)-1h-pyrrole-2-carboxamide

Structural Information

Molecular Formula
C16H16N4O
SMILES
CN(C)C(=O)C1=CC(=CN1)C2=C(C=NN2)C3=CC=CC=C3
InChI
InChI=1S/C16H16N4O/c1-20(2)16(21)14-8-12(9-17-14)15-13(10-18-19-15)11-6-4-3-5-7-11/h3-10,17H,1-2H3,(H,18,19)
InChIKey
OPBUUQBZKJSWTN-UHFFFAOYSA-N
Compound name
N,N-dimethyl-4-(4-phenyl-1H-pyrazol-5-yl)-1H-pyrrole-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

11
Patents

280.13242 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.13970 163.4
[M+Na]+ 303.12164 171.3
[M-H]- 279.12514 169.5
[M+NH4]+ 298.16624 177.6
[M+K]+ 319.09558 166.5
[M+H-H2O]+ 263.12968 153.9
[M+HCOO]- 325.13062 185.6
[M+CH3COO]- 339.14627 174.8
[M+Na-2H]- 301.10709 164.9
[M]+ 280.13187 163.1
[M]- 280.13297 163.1
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