CID 219602

3,3-dimethylbutanenitrile

Structural Information

Molecular Formula
C6H11N
SMILES
CC(C)(C)CC#N
InChI
InChI=1S/C6H11N/c1-6(2,3)4-5-7/h4H2,1-3H3
InChIKey
XFOWYEKVIRMOBI-UHFFFAOYSA-N
Compound name
3,3-dimethylbutanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

562
Patents

97.08915 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 98.096426 120.8
[M+Na]+ 120.07837 130.3
[M-H]- 96.081874 122.2
[M+NH4]+ 115.12297 142.4
[M+K]+ 136.05231 130.3
[M+H-H2O]+ 80.086410 110.7
[M+HCOO]- 142.08735 139.9
[M+CH3COO]- 156.10300 181.8
[M+Na-2H]- 118.06382 128.3
[M]+ 97.088601 116.7
[M]- 97.089699 116.7
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