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]+ 410.17104 196.6
[M+Na]+ 432.15298 206.4
[M-H]- 408.15648 206.7
[M+NH4]+ 427.19758 207.1
[M+K]+ 448.12692 202.9
[M+H-H2O]+ 392.16102 186.1
[M+HCOO]- 454.16196 220.5
[M+CH3COO]- 468.17761 230.6
[M+Na-2H]- 430.13843 195.3
[M]+ 409.16321 205.6
[M]- 409.16431 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.