CID 11552

3-methylbutanal

Structural Information

Molecular Formula
C5H10O
SMILES
CC(C)CC=O
InChI
InChI=1S/C5H10O/c1-5(2)3-4-6/h4-5H,3H2,1-2H3
InChIKey
YGHRJJRRZDOVPD-UHFFFAOYSA-N
Compound name
3-methylbutanal
Related CIDs

2D Structure

compound 2d structure
9
Annotation Hits

362
References

34293
Patents

86.073166 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 87.080442 116.2
[M+Na]+ 109.06238 127.2
[M+NH4]+ 104.10699 124.8
[M+K]+ 125.03632 121.8
[M-H]- 85.065890 116.0
[M+Na-2H]- 107.04783 120.8
[M]+ 86.072617 117.5
[M]- 86.073715 117.5
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