CID 12220312

Tert-butylcyanoketene

Structural Information

Molecular Formula
C7H9NO
SMILES
CC(C)(C)C(=C=O)C#N
InChI
InChI=1S/C7H9NO/c1-7(2,3)6(4-8)5-9/h1-3H3
InChIKey
PXMIEOACHDWJQE-UHFFFAOYSA-N
Compound name
3,3-dimethyl-2-(oxomethylidene)butanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

123.06841 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 124.075686 127.8
[M+Na]+ 146.057628 137.4
[M-H]- 122.061134 129.2
[M+NH4]+ 141.102233 148.3
[M+K]+ 162.031568 136.8
[M+H-H2O]+ 106.065670 117.6
[M+HCOO]- 168.066611 146.3
[M+CH3COO]- 182.082261 184.6
[M+Na-2H]- 144.043076 133.5
[M]+ 123.06786142 123.3
[M]- 123.06895858 123.3
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

No patent data available for this compound.