CID 197752

Oxapyrine

Structural Information

Molecular Formula
C14H16N4O3
SMILES
CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC(=O)C(=O)NC
InChI
InChI=1S/C14H16N4O3/c1-9-11(16-13(20)12(19)15-2)14(21)18(17(9)3)10-7-5-4-6-8-10/h4-8H,1-3H3,(H,15,19)(H,16,20)
InChIKey
CCKAYJIIJQAPMP-UHFFFAOYSA-N
Compound name
N'-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-N-methyloxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

288.12225 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.12953 166.3
[M+Na]+ 311.11147 176.5
[M+NH4]+ 306.15607 171.0
[M+K]+ 327.08541 174.3
[M-H]- 287.11497 167.7
[M+Na-2H]- 309.09692 171.1
[M]+ 288.12170 167.6
[M]- 288.12280 167.6
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.