CID 2760948

3-(tert-butoxy)propanenitrile

Structural Information

Molecular Formula
C7H13NO
SMILES
CC(C)(C)OCCC#N
InChI
InChI=1S/C7H13NO/c1-7(2,3)9-6-4-5-8/h4,6H2,1-3H3
InChIKey
YWWQFUDBRVWOJV-UHFFFAOYSA-N
Compound name
3-[(2-methylpropan-2-yl)oxy]propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

127.09972 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 128.106996 127.2
[M+Na]+ 150.088938 136.4
[M-H]- 126.092444 128.4
[M+NH4]+ 145.133543 147.7
[M+K]+ 166.062878 136.6
[M+H-H2O]+ 110.096980 116.8
[M+HCOO]- 172.097921 146.3
[M+CH3COO]- 186.113571 186.3
[M+Na-2H]- 148.074386 134.3
[M]+ 127.09917142 124.8
[M]- 127.10026858 124.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe