CID 334397

22071-11-0

Structural Information

Molecular Formula

C₉H₁₂Cl₃NO₄

SMILES

CCOC(=O)C(=C(C(Cl)(Cl)Cl)N)C(=O)OCC

InChI

InChI=1S/C9H12Cl3NO4/c1-3-16-7(14)5(8(15)17-4-2)6(13)9(10,11)12/h3-4,13H2,1-2H3

InChIKey

OFQYNRPMURUIIV-UHFFFAOYSA-N

Compound name

diethyl 2-(1-amino-2,2,2-trichloroethylidene)propanedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 302.9832 Da
Monoisotopic Mass: 2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	303.99048	158.2
[M+Na]+	325.97242	165.1
[M-H]-	301.97592	157.1
[M+NH4]+	321.01702	174.2
[M+K]+	341.94636	161.2
[M+H-H2O]+	285.98046	156.6
[M+HCOO]-	347.98140	163.4
[M+CH3COO]-	361.99705	200.2
[M+Na-2H]-	323.95787	157.5
[M]+	302.98265	162.2
[M]-	302.98375	162.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.