CID 98294

3-chloro-2-methylpropionitrile

Structural Information

Molecular Formula
C4H6ClN
SMILES
CC(CCl)C#N
InChI
InChI=1S/C4H6ClN/c1-4(2-5)3-6/h4H,2H2,1H3
InChIKey
XXZVBSPSFVERCB-UHFFFAOYSA-N
Compound name
3-chloro-2-methylpropanenitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

150
Patents

103.018875 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 104.026151 116.1
[M+Na]+ 126.008093 126.7
[M-H]- 102.011599 117.4
[M+NH4]+ 121.052698 138.0
[M+K]+ 141.982033 124.8
[M+H-H2O]+ 86.016135 106.7
[M+HCOO]- 148.017076 132.3
[M+CH3COO]- 162.032726 181.0
[M+Na-2H]- 123.993541 122.8
[M]+ 103.01832642 112.8
[M]- 103.01942358 112.8
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