CID 112816

Einecs 263-443-0

Structural Information

Molecular Formula
C21H22ClN5O3
SMILES
CCN(CC)C1=CC(=C(C=C1)N=NC2=C(C=CC(=C2)Cl)C#N)NC(=O)CCC(=O)O
InChI
InChI=1S/C21H22ClN5O3/c1-3-27(4-2)16-7-8-17(19(12-16)24-20(28)9-10-21(29)30)25-26-18-11-15(22)6-5-14(18)13-23/h5-8,11-12H,3-4,9-10H2,1-2H3,(H,24,28)(H,29,30)
InChIKey
SSVJBYGRIFCYNI-UHFFFAOYSA-N
Compound name
4-[2-[(5-chloro-2-cyanophenyl)diazenyl]-5-(diethylamino)anilino]-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

427.1411 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.14838 209.0
[M+Na]+ 450.13032 215.8
[M-H]- 426.13382 215.8
[M+NH4]+ 445.17492 218.1
[M+K]+ 466.10426 211.5
[M+H-H2O]+ 410.13836 193.3
[M+HCOO]- 472.13930 227.3
[M+CH3COO]- 486.15495 248.5
[M+Na-2H]- 448.11577 207.7
[M]+ 427.14055 208.9
[M]- 427.14165 208.9
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.