CID 14713915

3-chloro-2,2-dimethylpropanenitrile

Structural Information

Molecular Formula
C5H8ClN
SMILES
CC(C)(CCl)C#N
InChI
InChI=1S/C5H8ClN/c1-5(2,3-6)4-7/h3H2,1-2H3
InChIKey
PXZDLYNPORAVMO-UHFFFAOYSA-N
Compound name
3-chloro-2,2-dimethylpropanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

117.03453 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 118.04181 122.7
[M+Na]+ 140.02375 133.4
[M-H]- 116.02725 124.1
[M+NH4]+ 135.06835 144.2
[M+K]+ 155.99769 131.4
[M+H-H2O]+ 100.03179 113.5
[M+HCOO]- 162.03273 138.0
[M+CH3COO]- 176.04838 183.2
[M+Na-2H]- 138.00920 130.2
[M]+ 117.03398 119.8
[M]- 117.03508 119.8
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