CID 13183276

2,2,3-trimethylbutanal

Structural Information

Molecular Formula
C7H14O
SMILES
CC(C)C(C)(C)C=O
InChI
InChI=1S/C7H14O/c1-6(2)7(3,4)5-8/h5-6H,1-4H3
InChIKey
PRFUJBMOTAXNJV-UHFFFAOYSA-N
Compound name
2,2,3-trimethylbutanal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

659
Patents

114.10446 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 115.111736 124.0
[M+Na]+ 137.093678 131.4
[M-H]- 113.097184 124.7
[M+NH4]+ 132.138283 147.1
[M+K]+ 153.067618 131.8
[M+H-H2O]+ 97.101720 120.5
[M+HCOO]- 159.102661 145.5
[M+CH3COO]- 173.118311 172.5
[M+Na-2H]- 135.079126 130.2
[M]+ 114.10391142 125.4
[M]- 114.10500858 125.4
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