CID 94781

3-propoxypropiononitrile

Structural Information

Molecular Formula
C6H11NO
SMILES
CCCOCCC#N
InChI
InChI=1S/C6H11NO/c1-2-5-8-6-3-4-7/h2-3,5-6H2,1H3
InChIKey
RBCSSAWYWYRREH-UHFFFAOYSA-N
Compound name
3-propoxypropanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

206
Patents

113.08406 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 114.09134 119.4
[M+Na]+ 136.07328 128.5
[M-H]- 112.07678 120.4
[M+NH4]+ 131.11788 140.2
[M+K]+ 152.04722 128.5
[M+H-H2O]+ 96.081320 108.6
[M+HCOO]- 158.08226 140.2
[M+CH3COO]- 172.09791 183.9
[M+Na-2H]- 134.05873 126.8
[M]+ 113.08351 117.2
[M]- 113.08461 117.2
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