CID 13463346

3-(2,2-diethoxyethoxy)prop-1-yne

Structural Information

Molecular Formula
C9H16O3
SMILES
CCOC(COCC#C)OCC
InChI
InChI=1S/C9H16O3/c1-4-7-10-8-9(11-5-2)12-6-3/h1,9H,5-8H2,2-3H3
InChIKey
KLXXQIJFXGGJDF-UHFFFAOYSA-N
Compound name
3-(2,2-diethoxyethoxy)prop-1-yne
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

172.10994 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.11722 133.8
[M+Na]+ 195.09916 142.1
[M-H]- 171.10266 133.2
[M+NH4]+ 190.14376 152.1
[M+K]+ 211.07310 141.7
[M+H-H2O]+ 155.10720 122.8
[M+HCOO]- 217.10814 151.1
[M+CH3COO]- 231.12379 189.5
[M+Na-2H]- 193.08461 138.0
[M]+ 172.10939 133.7
[M]- 172.11049 133.7
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