CID 23395

3-butoxypropanenitrile

Structural Information

Molecular Formula
C7H13NO
SMILES
CCCCOCCC#N
InChI
InChI=1S/C7H13NO/c1-2-3-6-9-7-4-5-8/h2-4,6-7H2,1H3
InChIKey
AWVNJBFNHGQUQU-UHFFFAOYSA-N
Compound name
3-butoxypropanenitrile
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

472
Patents

127.09972 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 128.106996 123.4
[M+Na]+ 150.088938 132.2
[M-H]- 126.092444 124.2
[M+NH4]+ 145.133543 143.7
[M+K]+ 166.062878 131.9
[M+H-H2O]+ 110.096980 112.4
[M+HCOO]- 172.097921 143.9
[M+CH3COO]- 186.113571 186.6
[M+Na-2H]- 148.074386 130.3
[M]+ 127.09917142 121.5
[M]- 127.10026858 121.5
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