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 178.0
[M+Na]+ 358.11620 187.5
[M-H]- 334.11970 186.5
[M+NH4]+ 353.16080 190.5
[M+K]+ 374.09014 182.1
[M+H-H2O]+ 318.12424 168.2
[M+HCOO]- 380.12518 201.3
[M+CH3COO]- 394.14083 213.2
[M+Na-2H]- 356.10165 179.0
[M]+ 335.12643 180.7
[M]- 335.12753 180.7
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.

Patent stripe

No patent data available for this compound.