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

8
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 165.4
[M+Na]+ 311.11147 173.9
[M-H]- 287.11497 170.8
[M+NH4]+ 306.15607 179.9
[M+K]+ 327.08541 170.9
[M+H-H2O]+ 271.11951 156.8
[M+HCOO]- 333.12045 189.2
[M+CH3COO]- 347.13610 205.8
[M+Na-2H]- 309.09692 166.8
[M]+ 288.12170 167.1
[M]- 288.12280 167.1
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