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

5
Patents

127.09972 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 128.10700 127.2
[M+Na]+ 150.08894 136.4
[M-H]- 126.09244 128.4
[M+NH4]+ 145.13354 147.7
[M+K]+ 166.06288 136.6
[M+H-H2O]+ 110.09698 116.8
[M+HCOO]- 172.09792 146.3
[M+CH3COO]- 186.11357 186.3
[M+Na-2H]- 148.07439 134.3
[M]+ 127.09917 124.8
[M]- 127.10027 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