CID 121766

Einecs 250-088-1

Structural Information

Molecular Formula
C19H18ClN5O4
SMILES
CC(=O)C(C(=O)NC1=CC=C(C=C1)NC(=O)C)N=NC2=C(C=CC(=C2)C(=O)N)Cl
InChI
InChI=1S/C19H18ClN5O4/c1-10(26)17(25-24-16-9-12(18(21)28)3-8-15(16)20)19(29)23-14-6-4-13(5-7-14)22-11(2)27/h3-9,17H,1-2H3,(H2,21,28)(H,22,27)(H,23,29)
InChIKey
OZMMPFKPKJORTG-UHFFFAOYSA-N
Compound name
3-[[1-(4-acetamidoanilino)-1,3-dioxobutan-2-yl]diazenyl]-4-chlorobenzamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

415.10474 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.11202 198.3
[M+Na]+ 438.09396 202.4
[M-H]- 414.09746 207.2
[M+NH4]+ 433.13856 208.5
[M+K]+ 454.06790 200.3
[M+H-H2O]+ 398.10200 189.4
[M+HCOO]- 460.10294 220.8
[M+CH3COO]- 474.11859 241.4
[M+Na-2H]- 436.07941 197.4
[M]+ 415.10419 200.9
[M]- 415.10529 200.9
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

patents stripe