CID 25021178

2-methyl-3-oxoadipate

Structural Information

Molecular Formula
C7H10O5
SMILES
CC(C(=O)CCC(=O)O)C(=O)O
InChI
InChI=1S/C7H10O5/c1-4(7(11)12)5(8)2-3-6(9)10/h4H,2-3H2,1H3,(H,9,10)(H,11,12)
InChIKey
DBHGTJWNUJZZOA-UHFFFAOYSA-N
Compound name
2-methyl-3-oxohexanedioic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

174.05283 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.060106 134.8
[M+Na]+ 197.042048 140.6
[M-H]- 173.045554 132.3
[M+NH4]+ 192.086653 153.2
[M+K]+ 213.015988 140.8
[M+H-H2O]+ 157.050090 130.3
[M+HCOO]- 219.051031 153.1
[M+CH3COO]- 233.066681 176.0
[M+Na-2H]- 195.027496 135.5
[M]+ 174.05228142 135.2
[M]- 174.05337858 135.2
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