CID 471101

Methyl(nitro)[?]one

Structural Information

Molecular Formula
C17H14N2O4
SMILES
CC1CCC2=C3N1C(=O)C4=C(C=CC(=C4)[N+](=O)[O-])OC3=CC=C2
InChI
InChI=1S/C17H14N2O4/c1-10-5-6-11-3-2-4-15-16(11)18(10)17(20)13-9-12(19(21)22)7-8-14(13)23-15/h2-4,7-10H,5-6H2,1H3
InChIKey
JGJOLZYJSXWLRM-UHFFFAOYSA-N
Compound name
17-methyl-5-nitro-9-oxa-1-azatetracyclo[8.7.1.03,8.014,18]octadeca-3(8),4,6,10,12,14(18)-hexaen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

310.09537 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.10265 169.6
[M+Na]+ 333.08459 176.3
[M-H]- 309.08809 175.9
[M+NH4]+ 328.12919 183.5
[M+K]+ 349.05853 173.5
[M+H-H2O]+ 293.09263 167.0
[M+HCOO]- 355.09357 185.4
[M+CH3COO]- 369.10922 204.7
[M+Na-2H]- 331.07004 178.2
[M]+ 310.09482 167.1
[M]- 310.09592 167.1
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

No patent data available for this compound.