CID 328907

Nsc309861

Structural Information

Molecular Formula
C14H16Cl2N2O6
SMILES
CC(C(=O)OC)NC1=C(C(=O)C(=C(C1=O)Cl)NC(C)C(=O)OC)Cl
InChI
InChI=1S/C14H16Cl2N2O6/c1-5(13(21)23-3)17-9-7(15)12(20)10(8(16)11(9)19)18-6(2)14(22)24-4/h5-6,17-18H,1-4H3
InChIKey
IFAOPILPIQFQLR-UHFFFAOYSA-N
Compound name
methyl 2-[[2,5-dichloro-4-[(1-methoxy-1-oxopropan-2-yl)amino]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

378.03854 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.04582 176.0
[M+Na]+ 401.02776 183.9
[M-H]- 377.03126 180.0
[M+NH4]+ 396.07236 189.4
[M+K]+ 417.00170 181.4
[M+H-H2O]+ 361.03580 172.1
[M+HCOO]- 423.03674 188.5
[M+CH3COO]- 437.05239 222.5
[M+Na-2H]- 399.01321 173.0
[M]+ 378.03799 183.6
[M]- 378.03909 183.6
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

No patent data available for this compound.