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

literature stripe

Patent stripe

patents stripe