CID 6999745

(3s)-3-methylhexanedioic acid

Structural Information

Molecular Formula
C7H12O4
SMILES
C[C@@H](CCC(=O)O)CC(=O)O
InChI
InChI=1S/C7H12O4/c1-5(4-7(10)11)2-3-6(8)9/h5H,2-4H2,1H3,(H,8,9)(H,10,11)/t5-/m0/s1
InChIKey
SYEOWUNSTUDKGM-YFKPBYRVSA-N
Compound name
(3S)-3-methylhexanedioic acid
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

12
References

6441
Patents

160.07356 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.08084 134.6
[M+Na]+ 183.06278 142.0
[M+NH4]+ 178.10738 139.8
[M+K]+ 199.03672 139.8
[M-H]- 159.06628 130.8
[M+Na-2H]- 181.04823 135.0
[M]+ 160.07301 134.0
[M]- 160.07411 134.0
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