CID 102752

2,3-dimethylbutanal

Structural Information

Molecular Formula
C6H12O
SMILES
CC(C)C(C)C=O
InChI
InChI=1S/C6H12O/c1-5(2)6(3)4-7/h4-6H,1-3H3
InChIKey
AKUUEDVRXOZTBF-UHFFFAOYSA-N
Compound name
2,3-dimethylbutanal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10970
Patents

100.08881 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 101.09609 121.0
[M+Na]+ 123.07803 131.5
[M+NH4]+ 118.12263 129.4
[M+K]+ 139.05197 126.6
[M-H]- 99.081534 120.6
[M+Na-2H]- 121.06348 124.9
[M]+ 100.08826 122.2
[M]- 100.08936 122.2
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