CID 376648

Nsc657678

Structural Information

Molecular Formula
C29H19Cl2F6N3O8
SMILES
COC(=O)C1=CC(=C(N=C1CC(=O)C(=O)NC2=CC(=C(C=C2)Cl)C(F)(F)F)CC(=O)C(=O)NC3=CC(=C(C=C3)Cl)C(F)(F)F)C(=O)OC
InChI
InChI=1S/C29H19Cl2F6N3O8/c1-47-26(45)14-9-15(27(46)48-2)21(11-23(42)25(44)39-13-4-6-19(31)17(8-13)29(35,36)37)40-20(14)10-22(41)24(43)38-12-3-5-18(30)16(7-12)28(32,33)34/h3-9H,10-11H2,1-2H3,(H,38,43)(H,39,44)
InChIKey
WGENXABGCZEFIT-UHFFFAOYSA-N
Compound name
dimethyl 2,6-bis[3-[4-chloro-3-(trifluoromethyl)anilino]-2,3-dioxopropyl]pyridine-3,5-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

721.04535 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 722.05263 242.4
[M+Na]+ 744.03457 248.8
[M-H]- 720.03807 243.9
[M+NH4]+ 739.07917 239.8
[M+K]+ 760.00851 245.4
[M+H-H2O]+ 704.04261 229.5
[M+HCOO]- 766.04355 242.7
[M+CH3COO]- 780.05920 279.2
[M+Na-2H]- 742.02002 236.8
[M]+ 721.04480 246.7
[M]- 721.04590 246.7
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.