CID 97132

5,8-dinitro-6-methoxyquinaldine

Structural Information

Molecular Formula
C11H9N3O5
SMILES
CC1=NC2=C(C=C1)C(=C(C=C2[N+](=O)[O-])OC)[N+](=O)[O-]
InChI
InChI=1S/C11H9N3O5/c1-6-3-4-7-10(12-6)8(13(15)16)5-9(19-2)11(7)14(17)18/h3-5H,1-2H3
InChIKey
JGXMWNIVIDLSHR-UHFFFAOYSA-N
Compound name
6-methoxy-2-methyl-5,8-dinitroquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

1
Patents

263.05423 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.06151 154.4
[M+Na]+ 286.04345 162.1
[M-H]- 262.04695 158.4
[M+NH4]+ 281.08805 168.8
[M+K]+ 302.01739 152.0
[M+H-H2O]+ 246.05149 155.9
[M+HCOO]- 308.05243 178.1
[M+CH3COO]- 322.06808 188.1
[M+Na-2H]- 284.02890 164.6
[M]+ 263.05368 154.2
[M]- 263.05478 154.2
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