CID 12286866

2-(tert-butoxy)acetonitrile

Structural Information

Molecular Formula
C6H11NO
SMILES
CC(C)(C)OCC#N
InChI
InChI=1S/C6H11NO/c1-6(2,3)8-5-4-7/h5H2,1-3H3
InChIKey
OQZSWZJDAMTZRM-UHFFFAOYSA-N
Compound name
2-[(2-methylpropan-2-yl)oxy]acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

62
Patents

113.08406 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 114.09134 123.2
[M+Na]+ 136.07328 132.7
[M-H]- 112.07678 124.6
[M+NH4]+ 131.11788 144.2
[M+K]+ 152.04722 133.2
[M+H-H2O]+ 96.081320 113.0
[M+HCOO]- 158.08226 142.5
[M+CH3COO]- 172.09791 183.5
[M+Na-2H]- 134.05873 130.7
[M]+ 113.08351 120.4
[M]- 113.08461 120.4
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