CID 5467415

Nsc652176

Structural Information

Molecular Formula
C18H13N3O5
SMILES
CC\1=NN(C(=O)/C1=C/C2=CC(=CC=C2)[N+](=O)[O-])C(=O)C3=CC=CC=C3O
InChI
InChI=1S/C18H13N3O5/c1-11-15(10-12-5-4-6-13(9-12)21(25)26)18(24)20(19-11)17(23)14-7-2-3-8-16(14)22/h2-10,22H,1H3/b15-10+
InChIKey
HXYGLTUSEVOSIG-XNTDXEJSSA-N
Compound name
(4E)-2-(2-hydroxybenzoyl)-5-methyl-4-[(3-nitrophenyl)methylidene]pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

351.0855 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.09278 179.7
[M+Na]+ 374.07472 186.6
[M-H]- 350.07822 186.7
[M+NH4]+ 369.11932 189.8
[M+K]+ 390.04866 177.5
[M+H-H2O]+ 334.08276 174.8
[M+HCOO]- 396.08370 200.2
[M+CH3COO]- 410.09935 203.4
[M+Na-2H]- 372.06017 181.7
[M]+ 351.08495 177.7
[M]- 351.08605 177.7
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.