CID 54367519

Schembl6139975

Structural Information

Molecular Formula
C22H21N3O5
SMILES
CCOC(=O)C1=NN(C(=O)C1=CC2=CC=C(C=C2)N(C)C)C3=CC=C(C=C3)C(=O)O
InChI
InChI=1S/C22H21N3O5/c1-4-30-22(29)19-18(13-14-5-9-16(10-6-14)24(2)3)20(26)25(23-19)17-11-7-15(8-12-17)21(27)28/h5-13H,4H2,1-3H3,(H,27,28)
InChIKey
UQUJIFYVYXORLE-UHFFFAOYSA-N
Compound name
4-[4-[[4-(dimethylamino)phenyl]methylidene]-3-ethoxycarbonyl-5-oxopyrazol-1-yl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

89
Patents

407.14813 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 408.15541 195.3
[M+Na]+ 430.13735 201.5
[M-H]- 406.14085 203.2
[M+NH4]+ 425.18195 204.2
[M+K]+ 446.11129 198.0
[M+H-H2O]+ 390.14539 185.2
[M+HCOO]- 452.14633 214.7
[M+CH3COO]- 466.16198 227.2
[M+Na-2H]- 428.12280 192.1
[M]+ 407.14758 198.5
[M]- 407.14868 198.5
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.