CID 90108

23459-13-4

Structural Information

Molecular Formula
C7H12O2
SMILES
CC(C)(C)C(=O)CC=O
InChI
InChI=1S/C7H12O2/c1-7(2,3)6(9)4-5-8/h5H,4H2,1-3H3
InChIKey
VLJKEQYDVMCGHW-UHFFFAOYSA-N
Compound name
4,4-dimethyl-3-oxopentanal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

546
Patents

128.08372 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 129.09100 125.7
[M+Na]+ 151.07294 133.5
[M-H]- 127.07644 126.5
[M+NH4]+ 146.11754 148.2
[M+K]+ 167.04688 133.7
[M+H-H2O]+ 111.08098 122.1
[M+HCOO]- 173.08192 147.7
[M+CH3COO]- 187.09757 172.7
[M+Na-2H]- 149.05839 132.0
[M]+ 128.08317 127.8
[M]- 128.08427 127.8
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

No patent data available for this compound.