CID 12869

719-48-2

Structural Information

Molecular Formula
C9H8ClN3O3
SMILES
CC1=C(C(=C(C(=N1)Cl)C#N)COC)[N+](=O)[O-]
InChI
InChI=1S/C9H8ClN3O3/c1-5-8(13(14)15)7(4-16-2)6(3-11)9(10)12-5/h4H2,1-2H3
InChIKey
KGHLPTCKXVCLBS-UHFFFAOYSA-N
Compound name
2-chloro-4-(methoxymethyl)-6-methyl-5-nitropyridine-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

241.02542 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 242.03270 150.3
[M+Na]+ 264.01464 161.6
[M-H]- 240.01814 152.5
[M+NH4]+ 259.05924 165.3
[M+K]+ 279.98858 154.8
[M+H-H2O]+ 224.02268 142.3
[M+HCOO]- 286.02362 166.7
[M+CH3COO]- 300.03927 198.6
[M+Na-2H]- 262.00009 155.4
[M]+ 241.02487 148.5
[M]- 241.02597 148.5
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