CID 122611

Einecs 251-038-1

Structural Information

Molecular Formula
C17H14Cl2N4O4
SMILES
CC1=C(C=CC(=C1)Cl)NC(=O)C(C(=O)C)N=NC2=C(C=C(C=C2)Cl)[N+](=O)[O-]
InChI
InChI=1S/C17H14Cl2N4O4/c1-9-7-11(18)3-5-13(9)20-17(25)16(10(2)24)22-21-14-6-4-12(19)8-15(14)23(26)27/h3-8,16H,1-2H3,(H,20,25)
InChIKey
WLFKZMHSYFTYSW-UHFFFAOYSA-N
Compound name
N-(4-chloro-2-methylphenyl)-2-[(4-chloro-2-nitrophenyl)diazenyl]-3-oxobutanamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

21
Patents

408.0392 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.04648 193.6
[M+Na]+ 431.02842 199.1
[M-H]- 407.03192 201.8
[M+NH4]+ 426.07302 204.7
[M+K]+ 447.00236 191.4
[M+H-H2O]+ 391.03646 190.8
[M+HCOO]- 453.03740 212.0
[M+CH3COO]- 467.05305 226.7
[M+Na-2H]- 429.01387 195.4
[M]+ 408.03865 198.0
[M]- 408.03975 198.0
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