CID 53403023

1256811-17-2

Structural Information

Molecular Formula
C7H5BrClNO
SMILES
C1=CC(=NC=C1C(=O)CCl)Br
InChI
InChI=1S/C7H5BrClNO/c8-7-2-1-5(4-10-7)6(11)3-9/h1-2,4H,3H2
InChIKey
NSZYCLHCSRICFJ-UHFFFAOYSA-N
Compound name
1-(6-bromopyridin-3-yl)-2-chloroethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

232.9243 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.93158 134.4
[M+Na]+ 255.91352 147.8
[M-H]- 231.91702 139.7
[M+NH4]+ 250.95812 155.7
[M+K]+ 271.88746 135.6
[M+H-H2O]+ 215.92156 135.2
[M+HCOO]- 277.92250 151.0
[M+CH3COO]- 291.93815 185.3
[M+Na-2H]- 253.89897 142.8
[M]+ 232.92375 155.1
[M]- 232.92485 155.1
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