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]+ 422.21868 202.8
[M+Na]+ 444.20062 207.6
[M-H]- 420.20412 213.8
[M+NH4]+ 439.24522 212.6
[M+K]+ 460.17456 204.8
[M+H-H2O]+ 404.20866 190.4
[M+HCOO]- 466.20960 228.8
[M+CH3COO]- 480.22525 241.4
[M+Na-2H]- 442.18607 203.1
[M]+ 421.21085 208.4
[M]- 421.21195 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.