CID 3050686

Brn 0946363

Structural Information

Molecular Formula
C22H23N3O5
SMILES
CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N=CC3=C(C(=C(C=C3)OC)OC)C(=O)OC
InChI
InChI=1S/C22H23N3O5/c1-14-19(21(26)25(24(14)2)16-9-7-6-8-10-16)23-13-15-11-12-17(28-3)20(29-4)18(15)22(27)30-5/h6-13H,1-5H3
InChIKey
YANHHLULMYLYHW-UHFFFAOYSA-N
Compound name
methyl 6-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-2,3-dimethoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

409.16376 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.171036 196.6
[M+Na]+ 432.152978 206.4
[M-H]- 408.156484 206.7
[M+NH4]+ 427.197583 207.1
[M+K]+ 448.126918 202.9
[M+H-H2O]+ 392.161020 186.1
[M+HCOO]- 454.161961 220.5
[M+CH3COO]- 468.177611 230.6
[M+Na-2H]- 430.138426 195.3
[M]+ 409.16321142 205.6
[M]- 409.16430858 205.6
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.