CID 5467417

Nsc652178

Structural Information

Molecular Formula
C18H14N2O4
SMILES
CC\1=NN(C(=O)/C1=C/C2=CC(=CC=C2)O)C(=O)C3=CC=CC=C3O
InChI
InChI=1S/C18H14N2O4/c1-11-15(10-12-5-4-6-13(21)9-12)18(24)20(19-11)17(23)14-7-2-3-8-16(14)22/h2-10,21-22H,1H3/b15-10+
InChIKey
FDZSCDZXIHCVLD-XNTDXEJSSA-N
Compound name
(4E)-2-(2-hydroxybenzoyl)-4-[(3-hydroxyphenyl)methylidene]-5-methylpyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

322.09537 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.10265 174.0
[M+Na]+ 345.08459 182.9
[M-H]- 321.08809 179.7
[M+NH4]+ 340.12919 185.9
[M+K]+ 361.05853 177.1
[M+H-H2O]+ 305.09263 165.3
[M+HCOO]- 367.09357 192.4
[M+CH3COO]- 381.10922 202.3
[M+Na-2H]- 343.07004 173.2
[M]+ 322.09482 173.4
[M]- 322.09592 173.4
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