CID 21698299

1-(6-chloropyridin-3-yl)propan-1-one

Structural Information

Molecular Formula
C8H8ClNO
SMILES
CCC(=O)C1=CN=C(C=C1)Cl
InChI
InChI=1S/C8H8ClNO/c1-2-7(11)6-3-4-8(9)10-5-6/h3-5H,2H2,1H3
InChIKey
UEASVECCOHTXTK-UHFFFAOYSA-N
Compound name
1-(6-chloropyridin-3-yl)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

104
Patents

169.02943 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 170.03671 130.6
[M+Na]+ 192.01865 140.2
[M-H]- 168.02215 133.1
[M+NH4]+ 187.06325 150.8
[M+K]+ 207.99259 136.9
[M+H-H2O]+ 152.02669 125.2
[M+HCOO]- 214.02763 149.1
[M+CH3COO]- 228.04328 177.9
[M+Na-2H]- 190.00410 137.2
[M]+ 169.02888 133.1
[M]- 169.02998 133.1
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