CID 12742467

78790-82-6

Structural Information

Molecular Formula
C7H6ClNO
SMILES
CC(=O)C1=C(C=NC=C1)Cl
InChI
InChI=1S/C7H6ClNO/c1-5(10)6-2-3-9-4-7(6)8/h2-4H,1H3
InChIKey
USENXBJIUNFKAX-UHFFFAOYSA-N
Compound name
1-(3-chloro-4-pyridinyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

55
Patents

155.0138 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 156.021076 125.8
[M+Na]+ 178.003018 135.9
[M-H]- 154.006524 128.5
[M+NH4]+ 173.047623 146.6
[M+K]+ 193.976958 132.8
[M+H-H2O]+ 138.011060 120.7
[M+HCOO]- 200.012001 144.7
[M+CH3COO]- 214.027651 174.9
[M+Na-2H]- 175.988466 133.0
[M]+ 155.01325142 128.0
[M]- 155.01434858 128.0
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