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

13
Patents

158.0943 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.10158 134.4
[M+Na]+ 181.08352 141.2
[M-H]- 157.08702 133.3
[M+NH4]+ 176.12812 154.8
[M+K]+ 197.05746 140.6
[M+H-H2O]+ 141.09156 130.4
[M+HCOO]- 203.09250 154.7
[M+CH3COO]- 217.10815 175.7
[M+Na-2H]- 179.06897 139.5
[M]+ 158.09375 136.4
[M]- 158.09485 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