CID 6434756

63917-05-5

Structural Information

Molecular Formula
C8H9Cl3O4
SMILES
C(CCl)OC(=O)/C=C(\C(=O)OCCCl)/Cl
InChI
InChI=1S/C8H9Cl3O4/c9-1-3-14-7(12)5-6(11)8(13)15-4-2-10/h5H,1-4H2/b6-5+
InChIKey
XUQCASQMCKGRHJ-AATRIKPKSA-N
Compound name
bis(2-chloroethyl) (E)-2-chlorobut-2-enedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

273.95663 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 274.96391 149.3
[M+Na]+ 296.94585 157.2
[M-H]- 272.94935 148.3
[M+NH4]+ 291.99045 166.8
[M+K]+ 312.91979 153.0
[M+H-H2O]+ 256.95389 147.4
[M+HCOO]- 318.95483 156.6
[M+CH3COO]- 332.97048 192.8
[M+Na-2H]- 294.93130 150.2
[M]+ 273.95608 155.6
[M]- 273.95718 155.6
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.