CID 94965

Bis(2-chloroethyl) phthalate

Structural Information

Molecular Formula

C₁₂H₁₂Cl₂O₄

SMILES

C1=CC=C(C(=C1)C(=O)OCCCl)C(=O)OCCCl

InChI

InChI=1S/C12H12Cl2O4/c13-5-7-17-11(15)9-3-1-2-4-10(9)12(16)18-8-6-14/h1-4H,5-8H2

InChIKey

ILSHUTZNPABZPQ-UHFFFAOYSA-N

Compound name

bis(2-chloroethyl) benzene-1,2-dicarboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 25
Patents: 290.01126 Da
Monoisotopic Mass: 2.9
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]+	291.018536	157.4
[M+Na]+	313.000478	165.7
[M-H]-	289.003984	160.4
[M+NH4]+	308.045083	174.4
[M+K]+	328.974418	161.5
[M+H-H2O]+	273.008520	152.9
[M+HCOO]-	335.009461	170.9
[M+CH3COO]-	349.025111	196.5
[M+Na-2H]-	310.985926	160.0
[M]+	290.01071142	165.0
[M]-	290.01180858	165.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe