CID 687183

Cbmicro_017057

Structural Information

Molecular Formula
C17H13N3O4
SMILES
CC1=C(C(=O)N(N1)C2=CC=CC=C2)C(=O)C3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C17H13N3O4/c1-11-15(16(21)12-7-9-14(10-8-12)20(23)24)17(22)19(18-11)13-5-3-2-4-6-13/h2-10,18H,1H3
InChIKey
RLCOFUWQEYTTHE-UHFFFAOYSA-N
Compound name
5-methyl-4-(4-nitrobenzoyl)-2-phenyl-1H-pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

4
Patents

323.0906 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 324.09788 171.9
[M+Na]+ 346.07982 179.2
[M-H]- 322.08332 178.9
[M+NH4]+ 341.12442 183.0
[M+K]+ 362.05376 169.9
[M+H-H2O]+ 306.08786 166.9
[M+HCOO]- 368.08880 193.7
[M+CH3COO]- 382.10445 198.9
[M+Na-2H]- 344.06527 175.7
[M]+ 323.09005 170.0
[M]- 323.09115 170.0
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