CID 131309847

5-tert-butyl-2-chloropyridine-3-carbonitrile

Structural Information

Molecular Formula
C10H11ClN2
SMILES
CC(C)(C)C1=CC(=C(N=C1)Cl)C#N
InChI
InChI=1S/C10H11ClN2/c1-10(2,3)8-4-7(5-12)9(11)13-6-8/h4,6H,1-3H3
InChIKey
BAVMJCPUYDCCBK-UHFFFAOYSA-N
Compound name
5-tert-butyl-2-chloropyridine-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

194.06108 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.06836 142.8
[M+Na]+ 217.05030 154.6
[M-H]- 193.05380 145.2
[M+NH4]+ 212.09490 160.5
[M+K]+ 233.02424 150.2
[M+H-H2O]+ 177.05834 131.1
[M+HCOO]- 239.05928 156.6
[M+CH3COO]- 253.07493 195.9
[M+Na-2H]- 215.03575 148.6
[M]+ 194.06053 140.2
[M]- 194.06163 140.2
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