CID 1418134

66913-44-8

Structural Information

Molecular Formula
C21H21N3O5
SMILES
CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N=CC3=C(C(=C(C=C3)OC)OC)C(=O)O
InChI
InChI=1S/C21H21N3O5/c1-13-18(20(25)24(23(13)2)15-8-6-5-7-9-15)22-12-14-10-11-16(28-3)19(29-4)17(14)21(26)27/h5-12H,1-4H3,(H,26,27)
InChIKey
FAMUNFHWAWDYRW-UHFFFAOYSA-N
Compound name
6-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)iminomethyl]-2,3-dimethoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

395.14813 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.15541 192.2
[M+Na]+ 418.13735 201.9
[M-H]- 394.14085 201.1
[M+NH4]+ 413.18195 202.5
[M+K]+ 434.11129 197.9
[M+H-H2O]+ 378.14539 182.1
[M+HCOO]- 440.14633 215.0
[M+CH3COO]- 454.16198 226.2
[M+Na-2H]- 416.12280 191.1
[M]+ 395.14758 199.2
[M]- 395.14868 199.2
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.