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-nitro-4-pyridinyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

199.99887 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.006146 135.4
[M+Na]+ 222.988088 144.7
[M-H]- 198.991594 138.2
[M+NH4]+ 218.032693 153.5
[M+K]+ 238.962028 138.2
[M+H-H2O]+ 182.996130 134.9
[M+HCOO]- 244.997071 155.4
[M+CH3COO]- 259.012721 177.1
[M+Na-2H]- 220.973536 142.7
[M]+ 199.99832142 136.8
[M]- 199.99941858 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