CID 58387568

1214241-91-4

Structural Information

Molecular Formula
C7H5ClN2O3
SMILES
CC(=O)C1=CC(=NC=C1[N+](=O)[O-])Cl
InChI
InChI=1S/C7H5ClN2O3/c1-4(11)5-2-7(8)9-3-6(5)10(12)13/h2-3H,1H3
InChIKey
JTDNETFVCNGPOP-UHFFFAOYSA-N
Compound name
1-(2-chloro-5-nitropyridin-4-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

199.99887 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.00615 135.4
[M+Na]+ 222.98809 144.7
[M-H]- 198.99159 138.2
[M+NH4]+ 218.03269 153.5
[M+K]+ 238.96203 138.2
[M+H-H2O]+ 182.99613 134.9
[M+HCOO]- 244.99707 155.4
[M+CH3COO]- 259.01272 177.1
[M+Na-2H]- 220.97354 142.7
[M]+ 199.99832 136.8
[M]- 199.99942 136.8
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