CID 416252

61889-48-3

Structural Information

Molecular Formula
C7H6ClNO
SMILES
C1=CC(=CN=C1)C(=O)CCl
InChI
InChI=1S/C7H6ClNO/c8-4-7(10)6-2-1-3-9-5-6/h1-3,5H,4H2
InChIKey
RVOFYCMAWQUUEI-UHFFFAOYSA-N
Compound name
2-chloro-1-pyridin-3-ylethanone
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

2178
Patents

155.0138 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 156.021076 126.5
[M+Na]+ 178.003018 135.6
[M-H]- 154.006524 128.8
[M+NH4]+ 173.047623 146.9
[M+K]+ 193.976958 132.5
[M+H-H2O]+ 138.011060 121.1
[M+HCOO]- 200.012001 145.3
[M+CH3COO]- 214.027651 173.8
[M+Na-2H]- 175.988466 134.3
[M]+ 155.01325142 128.2
[M]- 155.01434858 128.2
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