CID 66285

3,3-diethoxypropyne

Structural Information

Molecular Formula
C7H12O2
SMILES
CCOC(C#C)OCC
InChI
InChI=1S/C7H12O2/c1-4-7(8-5-2)9-6-3/h1,7H,5-6H2,2-3H3
InChIKey
RGUXEWWHSQGVRZ-UHFFFAOYSA-N
Compound name
3,3-diethoxyprop-1-yne
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1426
Patents

128.08372 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 129.09100 123.6
[M+Na]+ 151.07294 132.8
[M-H]- 127.07644 123.5
[M+NH4]+ 146.11754 143.6
[M+K]+ 167.04688 132.4
[M+H-H2O]+ 111.08098 113.3
[M+HCOO]- 173.08192 141.3
[M+CH3COO]- 187.09757 182.4
[M+Na-2H]- 149.05839 128.8
[M]+ 128.08317 121.5
[M]- 128.08427 121.6
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