CID 23410

2-hydroxy-2,5-dimethylhexanedial

Structural Information

Molecular Formula
C8H14O3
SMILES
CC(CCC(C)(C=O)O)C=O
InChI
InChI=1S/C8H14O3/c1-7(5-9)3-4-8(2,11)6-10/h5-7,11H,3-4H2,1-2H3
InChIKey
JOOQERIABREPQT-UHFFFAOYSA-N
Compound name
2-hydroxy-2,5-dimethylhexanedial
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

26
Patents

158.0943 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.101576 134.4
[M+Na]+ 181.083518 141.2
[M-H]- 157.087024 133.3
[M+NH4]+ 176.128123 154.8
[M+K]+ 197.057458 140.6
[M+H-H2O]+ 141.091560 130.4
[M+HCOO]- 203.092501 154.7
[M+CH3COO]- 217.108151 175.7
[M+Na-2H]- 179.068966 139.5
[M]+ 158.09375142 136.4
[M]- 158.09484858 136.4
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

patents stripe