CID 549589

2,2,4-trimethylpentanenitrile

Structural Information

Molecular Formula
C8H15N
SMILES
CC(C)CC(C)(C)C#N
InChI
InChI=1S/C8H15N/c1-7(2)5-8(3,4)6-9/h7H,5H2,1-4H3
InChIKey
FSKRSJMYNXGUBM-UHFFFAOYSA-N
Compound name
2,2,4-trimethylpentanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

62
Patents

125.12045 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 126.127726 129.4
[M+Na]+ 148.109668 137.9
[M-H]- 124.113174 130.6
[M+NH4]+ 143.154273 149.9
[M+K]+ 164.083608 137.8
[M+H-H2O]+ 108.117710 119.0
[M+HCOO]- 170.118651 147.0
[M+CH3COO]- 184.134301 188.6
[M+Na-2H]- 146.095116 134.8
[M]+ 125.11990142 125.4
[M]- 125.12099858 125.4
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