CID 458127

2-chloroheptanedioic acid

Structural Information

Molecular Formula
C7H11ClO4
SMILES
C(CCC(=O)O)CC(C(=O)O)Cl
InChI
InChI=1S/C7H11ClO4/c8-5(7(11)12)3-1-2-4-6(9)10/h5H,1-4H2,(H,9,10)(H,11,12)
InChIKey
YMGDNQLFGMWKNA-UHFFFAOYSA-N
Compound name
2-chloroheptanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

194.03459 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.04187 138.0
[M+Na]+ 217.02381 144.6
[M-H]- 193.02731 135.5
[M+NH4]+ 212.06841 156.7
[M+K]+ 232.99775 142.1
[M+H-H2O]+ 177.03185 134.7
[M+HCOO]- 239.03279 152.5
[M+CH3COO]- 253.04844 177.6
[M+Na-2H]- 215.00926 139.5
[M]+ 194.03404 140.2
[M]- 194.03514 140.2
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.