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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 291.01854 157.4
[M+Na]+ 313.00048 165.7
[M-H]- 289.00398 160.4
[M+NH4]+ 308.04508 174.4
[M+K]+ 328.97442 161.5
[M+H-H2O]+ 273.00852 152.9
[M+HCOO]- 335.00946 170.9
[M+CH3COO]- 349.02511 196.5
[M+Na-2H]- 310.98593 160.0
[M]+ 290.01071 165.0
[M]- 290.01181 165.0
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