CID 48370

O-((antipyrinylimino)methyl)benzoic acid sodium salt

Structural Information

Molecular Formula
C19H17N3O3
SMILES
CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N=CC3=CC=CC=C3C(=O)O
InChI
InChI=1S/C19H17N3O3/c1-13-17(20-12-14-8-6-7-11-16(14)19(24)25)18(23)22(21(13)2)15-9-4-3-5-10-15/h3-12H,1-2H3,(H,24,25)
InChIKey
NARTZSGHCTYZPS-UHFFFAOYSA-N
Compound name
2-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

335.12698 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 336.13426 179.3
[M+Na]+ 358.11620 193.5
[M+NH4]+ 353.16080 185.0
[M+K]+ 374.09014 188.6
[M-H]- 334.11970 183.6
[M+Na-2H]- 356.10165 187.4
[M]+ 335.12643 182.3
[M]- 335.12753 182.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

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No patent data available for this compound.