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]+ 336.134256 178.0
[M+Na]+ 358.116198 187.5
[M-H]- 334.119704 186.5
[M+NH4]+ 353.160803 190.5
[M+K]+ 374.090138 182.1
[M+H-H2O]+ 318.124240 168.2
[M+HCOO]- 380.125181 201.3
[M+CH3COO]- 394.140831 213.2
[M+Na-2H]- 356.101646 179.0
[M]+ 335.12643142 180.7
[M]- 335.12752858 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.