CID 11829373

3-methylpentanenitrile

Structural Information

Molecular Formula
C6H11N
SMILES
CCC(C)CC#N
InChI
InChI=1S/C6H11N/c1-3-6(2)4-5-7/h6H,3-4H2,1-2H3
InChIKey
MMRQLDRBAXLMRH-UHFFFAOYSA-N
Compound name
3-methylpentanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

86
Patents

97.08915 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 98.096426 120.4
[M+Na]+ 120.07837 131.0
[M+NH4]+ 115.12297 125.8
[M+K]+ 136.05231 122.4
[M-H]- 96.081874 113.7
[M+Na-2H]- 118.06382 123.0
[M]+ 97.088601 119.1
[M]- 97.089699 119.1
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