CID 101126861

149054-56-8

Structural Information

Molecular Formula
C20H19N3O4
SMILES
CC1=NN(C(=C1/C=N\OCC2=CC=C(C=C2)C(=O)O)OC3=CC=CC=C3)C
InChI
InChI=1S/C20H19N3O4/c1-14-18(19(23(2)22-14)27-17-6-4-3-5-7-17)12-21-26-13-15-8-10-16(11-9-15)20(24)25/h3-12H,13H2,1-2H3,(H,24,25)/b21-12-
InChIKey
ZGSVZVKVXOZKSG-MTJSOVHGSA-N
Compound name
4-[[(Z)-(1,3-dimethyl-5-phenoxypyrazol-4-yl)methylideneamino]oxymethyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

365.13754 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.14482 187.2
[M+Na]+ 388.12676 200.3
[M+NH4]+ 383.17136 192.4
[M+K]+ 404.10070 195.6
[M-H]- 364.13026 191.1
[M+Na-2H]- 386.11221 195.0
[M]+ 365.13699 189.9
[M]- 365.13809 189.9
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

No patent data available for this compound.