CID 6561

Isobutyraldehyde

Structural Information

Molecular Formula
C4H8O
SMILES
CC(C)C=O
InChI
InChI=1S/C4H8O/c1-4(2)3-5/h3-4H,1-2H3
InChIKey
AMIMRNSIRUDHCM-UHFFFAOYSA-N
Compound name
2-methylpropanal
Related CIDs

2D Structure

compound 2d structure
9
Annotation Hits

229
References

131893
Patents

72.05752 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 73.064796 110.8
[M+Na]+ 95.046738 119.0
[M-H]- 71.050244 111.7
[M+NH4]+ 90.091343 135.4
[M+K]+ 111.02068 119.8
[M+H-H2O]+ 55.054780 107.2
[M+HCOO]- 117.05572 134.8
[M+CH3COO]- 131.07137 163.1
[M+Na-2H]- 93.032186 118.0
[M]+ 72.056971 111.5
[M]- 72.058069 111.5
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