CID 3031825

2-(2-methylpropyl)butanedioic acid

Structural Information

Molecular Formula
C8H14O4
SMILES
CC(C)CC(CC(=O)O)C(=O)O
InChI
InChI=1S/C8H14O4/c1-5(2)3-6(8(11)12)4-7(9)10/h5-6H,3-4H2,1-2H3,(H,9,10)(H,11,12)
InChIKey
PIYZBBVETVKTQT-UHFFFAOYSA-N
Compound name
2-(2-methylpropyl)butanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1189
Patents

174.0892 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.09648 138.7
[M+Na]+ 197.07842 143.9
[M-H]- 173.08192 136.1
[M+NH4]+ 192.12302 157.3
[M+K]+ 213.05236 143.9
[M+H-H2O]+ 157.08646 134.2
[M+HCOO]- 219.08740 156.2
[M+CH3COO]- 233.10305 177.7
[M+Na-2H]- 195.06387 138.7
[M]+ 174.08865 138.7
[M]- 174.08975 138.7
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