CID 3824520

2,3,3-trimethylbutanal

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

626
Patents

114.10446 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 115.11174 124.1
[M+Na]+ 137.09368 131.7
[M-H]- 113.09718 124.9
[M+NH4]+ 132.13828 147.3
[M+K]+ 153.06762 132.0
[M+H-H2O]+ 97.101720 120.7
[M+HCOO]- 159.10266 145.6
[M+CH3COO]- 173.11831 171.8
[M+Na-2H]- 135.07913 130.3
[M]+ 114.10391 125.5
[M]- 114.10501 125.5
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