CID 5068020

380482-30-4

Structural Information

Molecular Formula
C20H14N6O6
SMILES
CC1=NC2=C3C(=C(C=C2C=C1)NC4=C(C=C(C=C4[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])C=CC(=N3)C
InChI
InChI=1S/C20H14N6O6/c1-10-3-5-12-7-15(14-6-4-11(2)22-19(14)18(12)21-10)23-20-16(25(29)30)8-13(24(27)28)9-17(20)26(31)32/h3-9,23H,1-2H3
InChIKey
YMWCRDXLDDCILP-UHFFFAOYSA-N
Compound name
2,9-dimethyl-N-(2,4,6-trinitrophenyl)-1,10-phenanthrolin-5-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

434.09747 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.10475 196.8
[M+Na]+ 457.08669 200.0
[M-H]- 433.09019 202.6
[M+NH4]+ 452.13129 200.9
[M+K]+ 473.06063 183.9
[M+H-H2O]+ 417.09473 197.1
[M+HCOO]- 479.09567 216.9
[M+CH3COO]- 493.11132 219.1
[M+Na-2H]- 455.07214 209.5
[M]+ 434.09692 193.7
[M]- 434.09802 193.7
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