CID 11083864

5935-29-5

Structural Information

Molecular Formula
C6H10O2
SMILES
C#CCOCCCO
InChI
InChI=1S/C6H10O2/c1-2-5-8-6-3-4-7/h1,7H,3-6H2
InChIKey
VSVSRNTZDSTNLP-UHFFFAOYSA-N
Compound name
3-prop-2-ynoxypropan-1-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

94
Patents

114.06808 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 115.07536 120.1
[M+Na]+ 137.05730 129.5
[M-H]- 113.06080 118.8
[M+NH4]+ 132.10190 140.0
[M+K]+ 153.03124 128.2
[M+H-H2O]+ 97.065340 110.1
[M+HCOO]- 159.06628 137.7
[M+CH3COO]- 173.08193 176.5
[M+Na-2H]- 135.04275 126.4
[M]+ 114.06753 116.6
[M]- 114.06863 116.6
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