CID 726599

Cbmicro_034879

Structural Information

Molecular Formula
C18H14N2O4
SMILES
CC1=NN(C(=O)C1=CC2=CC=C(C=C2)O)C3=CC=C(C=C3)C(=O)O
InChI
InChI=1S/C18H14N2O4/c1-11-16(10-12-2-8-15(21)9-3-12)17(22)20(19-11)14-6-4-13(5-7-14)18(23)24/h2-10,21H,1H3,(H,23,24)
InChIKey
JWHGXMAVIMEDSS-UHFFFAOYSA-N
Compound name
4-[4-[(4-hydroxyphenyl)methylidene]-3-methyl-5-oxopyrazol-1-yl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

322.09537 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.102646 173.7
[M+Na]+ 345.084588 182.5
[M-H]- 321.088094 179.3
[M+NH4]+ 340.129193 185.5
[M+K]+ 361.058528 176.7
[M+H-H2O]+ 305.092630 164.9
[M+HCOO]- 367.093571 192.0
[M+CH3COO]- 381.109221 203.0
[M+Na-2H]- 343.070036 172.9
[M]+ 322.09482142 173.1
[M]- 322.09591858 173.1
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

patents stripe