CID 13416556

3-(3-methylbutoxy)propanenitrile

Structural Information

Molecular Formula
C8H15NO
SMILES
CC(C)CCOCCC#N
InChI
InChI=1S/C8H15NO/c1-8(2)4-7-10-6-3-5-9/h8H,3-4,6-7H2,1-2H3
InChIKey
YPLSXACEKBMGTH-UHFFFAOYSA-N
Compound name
3-(3-methylbutoxy)propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

141.11537 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 142.122646 128.9
[M+Na]+ 164.104588 137.1
[M-H]- 140.108094 129.7
[M+NH4]+ 159.149193 148.7
[M+K]+ 180.078528 136.9
[M+H-H2O]+ 124.112630 117.8
[M+HCOO]- 186.113571 148.2
[M+CH3COO]- 200.129221 190.0
[M+Na-2H]- 162.090036 134.1
[M]+ 141.11482142 126.8
[M]- 141.11591858 126.8
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