CID 74214

Butanal, 2-ethyl-2-(hydroxymethyl)-

Structural Information

Molecular Formula
C7H14O2
SMILES
CCC(CC)(CO)C=O
InChI
InChI=1S/C7H14O2/c1-3-7(4-2,5-8)6-9/h5,9H,3-4,6H2,1-2H3
InChIKey
RCQAUUCWIIQGEP-UHFFFAOYSA-N
Compound name
2-ethyl-2-(hydroxymethyl)butanal
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

271
Patents

130.09938 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 131.106656 128.5
[M+Na]+ 153.088598 135.7
[M-H]- 129.092104 127.6
[M+NH4]+ 148.133203 150.2
[M+K]+ 169.062538 135.1
[M+H-H2O]+ 113.096640 124.9
[M+HCOO]- 175.097581 149.7
[M+CH3COO]- 189.113231 170.8
[M+Na-2H]- 151.074046 135.3
[M]+ 130.09883142 130.1
[M]- 130.09992858 130.1
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