CID 103834

3-chlorobutanenitrile

Structural Information

Molecular Formula
C4H6ClN
SMILES
CC(CC#N)Cl
InChI
InChI=1S/C4H6ClN/c1-4(5)2-3-6/h4H,2H2,1H3
InChIKey
USFXKDONTUYBAU-UHFFFAOYSA-N
Compound name
3-chlorobutanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

175
Patents

103.018875 Da
Monoisotopic Mass

0.9
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

No literature data available for this compound.

Patent stripe

patents stripe