CID 90108

4,4-dimethyl-3-oxo-pentanal

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

535
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

literature stripe

Patent stripe

patents stripe