CID 20435656

2-ethyl-3-methylbutanenitrile

Structural Information

Molecular Formula
C7H13N
SMILES
CCC(C#N)C(C)C
InChI
InChI=1S/C7H13N/c1-4-7(5-8)6(2)3/h6-7H,4H2,1-3H3
InChIKey
QWQABVCWMQBZMY-UHFFFAOYSA-N
Compound name
2-ethyl-3-methylbutanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

427
Patents

111.1048 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 112.11208 123.8
[M+Na]+ 134.09402 132.2
[M-H]- 110.09752 124.8
[M+NH4]+ 129.13862 144.6
[M+K]+ 150.06796 132.2
[M+H-H2O]+ 94.102060 113.1
[M+HCOO]- 156.10300 142.2
[M+CH3COO]- 170.11865 186.4
[M+Na-2H]- 132.07947 128.2
[M]+ 111.10425 119.4
[M]- 111.10535 119.4
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