CID 379764

2,9-dimethyl-5-nitro-1,10-phenanthroline

Structural Information

Molecular Formula
C14H11N3O2
SMILES
CC1=NC2=C3C(=C(C=C2C=C1)[N+](=O)[O-])C=CC(=N3)C
InChI
InChI=1S/C14H11N3O2/c1-8-3-5-10-7-12(17(18)19)11-6-4-9(2)16-14(11)13(10)15-8/h3-7H,1-2H3
InChIKey
ZZKNDQYPXPYVNS-UHFFFAOYSA-N
Compound name
2,9-dimethyl-5-nitro-1,10-phenanthroline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

29
Patents

253.08513 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.09241 153.7
[M+Na]+ 276.07435 164.4
[M-H]- 252.07785 157.6
[M+NH4]+ 271.11895 169.8
[M+K]+ 292.04829 155.6
[M+H-H2O]+ 236.08239 149.7
[M+HCOO]- 298.08333 175.8
[M+CH3COO]- 312.09898 192.9
[M+Na-2H]- 274.05980 165.1
[M]+ 253.08458 155.4
[M]- 253.08568 155.4
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