CID 119931

28336-80-3

Structural Information

Molecular Formula
C21H19N3O3
SMILES
CN(C)C1=CC=C(C=C1)C=CC=C2C(=NN(C2=O)C3=CC=CC=C3)C(=O)O
InChI
InChI=1S/C21H19N3O3/c1-23(2)16-13-11-15(12-14-16)7-6-10-18-19(21(26)27)22-24(20(18)25)17-8-4-3-5-9-17/h3-14H,1-2H3,(H,26,27)
InChIKey
NCMCJHVZDVDKIE-UHFFFAOYSA-N
Compound name
4-[3-[4-(dimethylamino)phenyl]prop-2-enylidene]-5-oxo-1-phenylpyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

361.14264 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 362.149916 186.5
[M+Na]+ 384.131858 193.2
[M-H]- 360.135364 194.0
[M+NH4]+ 379.176463 197.4
[M+K]+ 400.105798 187.6
[M+H-H2O]+ 344.139900 176.4
[M+HCOO]- 406.140841 206.9
[M+CH3COO]- 420.156491 217.6
[M+Na-2H]- 382.117306 185.2
[M]+ 361.14209142 186.7
[M]- 361.14318858 186.7
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.