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

7
Patents

137.08406 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 138.09134 142.9
[M+Na]+ 160.07328 152.2
[M-H]- 136.07678 144.7
[M+NH4]+ 155.11788 157.4
[M+K]+ 176.04722 150.9
[M+H-H2O]+ 120.08132 129.7
[M+HCOO]- 182.08226 153.5
[M+CH3COO]- 196.09791 207.4
[M+Na-2H]- 158.05873 146.2
[M]+ 137.08351 136.4
[M]- 137.08461 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