CID 103621

2-[(4-chloro-2-nitrophenyl)azo]-n-(4-ethoxyphenyl)-3-oxobutyramide

Structural Information

Molecular Formula
C18H17ClN4O5
SMILES
CCOC1=CC=C(C=C1)NC(=O)C(C(=O)C)N=NC2=C(C=C(C=C2)Cl)[N+](=O)[O-]
InChI
InChI=1S/C18H17ClN4O5/c1-3-28-14-7-5-13(6-8-14)20-18(25)17(11(2)24)22-21-15-9-4-12(19)10-16(15)23(26)27/h4-10,17H,3H2,1-2H3,(H,20,25)
InChIKey
ZCDDNAUHUZEVSJ-UHFFFAOYSA-N
Compound name
2-[(4-chloro-2-nitrophenyl)diazenyl]-N-(4-ethoxyphenyl)-3-oxobutanamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

7
Patents

404.08875 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.09603 192.6
[M+Na]+ 427.07797 196.5
[M-H]- 403.08147 201.3
[M+NH4]+ 422.12257 203.0
[M+K]+ 443.05191 190.2
[M+H-H2O]+ 387.08601 188.2
[M+HCOO]- 449.08695 216.0
[M+CH3COO]- 463.10260 226.8
[M+Na-2H]- 425.06342 196.0
[M]+ 404.08820 196.8
[M]- 404.08930 196.8
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

patents stripe