CID 35696

P-((3-methyl-5-oxo-1-phenyl-2-pyrazolin-4-yl)azo)benzoic acid 2-(diethylamino)ethyl ester

Structural Information

Molecular Formula
C23H27N5O3
SMILES
CCN(CC)CCOC(=O)C1=CC=C(C=C1)N=NC2C(=NN(C2=O)C3=CC=CC=C3)C
InChI
InChI=1S/C23H27N5O3/c1-4-27(5-2)15-16-31-23(30)18-11-13-19(14-12-18)24-25-21-17(3)26-28(22(21)29)20-9-7-6-8-10-20/h6-14,21H,4-5,15-16H2,1-3H3
InChIKey
VQNFPDIMAQDQNF-UHFFFAOYSA-N
Compound name
2-(diethylamino)ethyl 4-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)diazenyl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

421.2114 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.218676 202.8
[M+Na]+ 444.200618 207.6
[M-H]- 420.204124 213.8
[M+NH4]+ 439.245223 212.6
[M+K]+ 460.174558 204.8
[M+H-H2O]+ 404.208660 190.4
[M+HCOO]- 466.209601 228.8
[M+CH3COO]- 480.225251 241.4
[M+Na-2H]- 442.186066 203.1
[M]+ 421.21085142 208.4
[M]- 421.21194858 208.4
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.