CID 21391664

2-(propan-2-yloxy)acetonitrile

Structural Information

Molecular Formula
C5H9NO
SMILES
CC(C)OCC#N
InChI
InChI=1S/C5H9NO/c1-5(2)7-4-3-6/h5H,4H2,1-2H3
InChIKey
ANOCAHQLPCCXRB-UHFFFAOYSA-N
Compound name
2-propan-2-yloxyacetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

66
Patents

99.06841 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 100.07569 116.8
[M+Na]+ 122.05763 126.1
[M-H]- 98.061134 118.0
[M+NH4]+ 117.10223 138.1
[M+K]+ 138.03157 126.7
[M+H-H2O]+ 82.065670 106.2
[M+HCOO]- 144.06661 137.0
[M+CH3COO]- 158.08226 181.9
[M+Na-2H]- 120.04308 123.4
[M]+ 99.067861 113.6
[M]- 99.068959 113.6
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