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

60
Patents

344.03305 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 345.04033 172.8
[M+Na]+ 367.02227 180.3
[M-H]- 343.02577 176.3
[M+NH4]+ 362.06687 187.2
[M+K]+ 382.99621 175.8
[M+H-H2O]+ 327.03031 168.4
[M+HCOO]- 389.03125 186.3
[M+CH3COO]- 403.04690 215.0
[M+Na-2H]- 365.00772 171.3
[M]+ 344.03250 178.1
[M]- 344.03360 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