CID 13801741

3-(tert-butoxy)propanal

Structural Information

Molecular Formula
C7H14O2
SMILES
CC(C)(C)OCCC=O
InChI
InChI=1S/C7H14O2/c1-7(2,3)9-6-4-5-8/h5H,4,6H2,1-3H3
InChIKey
GSADQTIRLVQGTK-UHFFFAOYSA-N
Compound name
3-[(2-methylpropan-2-yl)oxy]propanal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

46
Patents

130.09938 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 131.10666 127.7
[M+Na]+ 153.08860 135.5
[M-H]- 129.09210 128.3
[M+NH4]+ 148.13320 150.3
[M+K]+ 169.06254 135.8
[M+H-H2O]+ 113.09664 123.9
[M+HCOO]- 175.09758 150.5
[M+CH3COO]- 189.11323 172.9
[M+Na-2H]- 151.07405 135.1
[M]+ 130.09883 131.2
[M]- 130.09993 131.2
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