CID 98796

N,n'-(2,5-dichloro-1,4-phenylene)bis(3-oxobutanamide)

Structural Information

Molecular Formula
C14H14Cl2N2O4
SMILES
CC(=O)CC(=O)NC1=CC(=C(C=C1Cl)NC(=O)CC(=O)C)Cl
InChI
InChI=1S/C14H14Cl2N2O4/c1-7(19)3-13(21)17-11-5-10(16)12(6-9(11)15)18-14(22)4-8(2)20/h5-6H,3-4H2,1-2H3,(H,17,21)(H,18,22)
InChIKey
UTAJOMREBNYBAJ-UHFFFAOYSA-N
Compound name
N-[2,5-dichloro-4-(3-oxobutanoylamino)phenyl]-3-oxobutanamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

85
Patents

344.03305 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.040326 172.8
[M+Na]+ 367.022268 180.3
[M-H]- 343.025774 176.3
[M+NH4]+ 362.066873 187.2
[M+K]+ 382.996208 175.8
[M+H-H2O]+ 327.030310 168.4
[M+HCOO]- 389.031251 186.3
[M+CH3COO]- 403.046901 215.0
[M+Na-2H]- 365.007716 171.3
[M]+ 344.03250142 178.1
[M]- 344.03359858 178.1
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