CID 137720

2806-84-0

Structural Information

Molecular Formula
C4H8O2
SMILES
COCCC=O
InChI
InChI=1S/C4H8O2/c1-6-4-2-3-5/h3H,2,4H2,1H3
InChIKey
OXGJKCALURPRCN-UHFFFAOYSA-N
Compound name
3-methoxypropanal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2433
Patents

88.05243 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 89.059706 113.6
[M+Na]+ 111.04165 122.0
[M-H]- 87.045154 114.3
[M+NH4]+ 106.08625 137.5
[M+K]+ 127.01559 122.8
[M+H-H2O]+ 71.049690 109.6
[M+HCOO]- 133.05063 138.8
[M+CH3COO]- 147.06628 164.2
[M+Na-2H]- 109.02710 122.0
[M]+ 88.051881 116.4
[M]- 88.052979 116.4
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