CID 3011694

4-(3,5-dimethylphenoxy)-5-ethyl-6-methyl-3-nitro-1h-pyridin-2-one

Structural Information

Molecular Formula
C16H18N2O4
SMILES
CCC1=C(NC(=O)C(=C1OC2=CC(=CC(=C2)C)C)[N+](=O)[O-])C
InChI
InChI=1S/C16H18N2O4/c1-5-13-11(4)17-16(19)14(18(20)21)15(13)22-12-7-9(2)6-10(3)8-12/h6-8H,5H2,1-4H3,(H,17,19)
InChIKey
ZDTUOEWZOMNULL-UHFFFAOYSA-N
Compound name
4-(3,5-dimethylphenoxy)-5-ethyl-6-methyl-3-nitro-1H-pyridin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

302.12665 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.13393 168.4
[M+Na]+ 325.11587 177.5
[M-H]- 301.11937 173.7
[M+NH4]+ 320.16047 181.4
[M+K]+ 341.08981 169.2
[M+H-H2O]+ 285.12391 164.9
[M+HCOO]- 347.12485 190.7
[M+CH3COO]- 361.14050 199.8
[M+Na-2H]- 323.10132 172.2
[M]+ 302.12610 170.0
[M]- 302.12720 170.0
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

No patent data available for this compound.