CID 84946

3-methyl-3-(2-cyanoethoxy)-1-butyne

Structural Information

Molecular Formula
C8H11NO
SMILES
CC(C)(C#C)OCCC#N
InChI
InChI=1S/C8H11NO/c1-4-8(2,3)10-7-5-6-9/h1H,5,7H2,2-3H3
InChIKey
BRMRUCOZUIVFCW-UHFFFAOYSA-N
Compound name
3-(2-methylbut-3-yn-2-yloxy)propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

137.08406 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 138.091336 142.9
[M+Na]+ 160.073278 152.2
[M-H]- 136.076784 144.7
[M+NH4]+ 155.117883 157.4
[M+K]+ 176.047218 150.9
[M+H-H2O]+ 120.081320 129.7
[M+HCOO]- 182.082261 153.5
[M+CH3COO]- 196.097911 207.4
[M+Na-2H]- 158.058726 146.2
[M]+ 137.08351142 136.4
[M]- 137.08460858 136.4
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