CID 6435250

(2,4-dichlorophenoxy)butenedioic acid dimethyl ester

Structural Information

Molecular Formula
C12H10Cl2O5
SMILES
COC(=O)/C=C(\C(=O)OC)/OC1=C(C=C(C=C1)Cl)Cl
InChI
InChI=1S/C12H10Cl2O5/c1-17-11(15)6-10(12(16)18-2)19-9-4-3-7(13)5-8(9)14/h3-6H,1-2H3/b10-6+
InChIKey
JZLLPZWRSYEIKN-UXBLZVDNSA-N
Compound name
dimethyl (E)-2-(2,4-dichlorophenoxy)but-2-enedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

303.99054 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.99782 156.6
[M+Na]+ 326.97976 165.9
[M-H]- 302.98326 160.3
[M+NH4]+ 322.02436 173.3
[M+K]+ 342.95370 162.4
[M+H-H2O]+ 286.98780 152.7
[M+HCOO]- 348.98874 169.8
[M+CH3COO]- 363.00439 199.1
[M+Na-2H]- 324.96521 157.8
[M]+ 303.98999 164.9
[M]- 303.99109 164.9
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.