CID 45051203

853319-93-4

Structural Information

Molecular Formula
C26H17N3O7
SMILES
COC(=O)C1=C2C=CC3=C(N2C(=C1C(=O)OC)C(=O)C4=CC(=CC=C4)[N+](=O)[O-])C5=C(C=CC=N5)C=C3
InChI
InChI=1S/C26H17N3O7/c1-35-25(31)19-18-11-10-15-9-8-14-6-4-12-27-21(14)22(15)28(18)23(20(19)26(32)36-2)24(30)16-5-3-7-17(13-16)29(33)34/h3-13H,1-2H3
InChIKey
GNHAOHGJWWFIGC-UHFFFAOYSA-N
Compound name
dimethyl 11-(3-nitrobenzoyl)pyrrolo[1,2-a][1,10]phenanthroline-9,10-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

483.10666 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 484.11394 211.7
[M+Na]+ 506.09588 218.4
[M-H]- 482.09938 219.6
[M+NH4]+ 501.14048 218.9
[M+K]+ 522.06982 210.8
[M+H-H2O]+ 466.10392 204.9
[M+HCOO]- 528.10486 229.8
[M+CH3COO]- 542.12051 233.5
[M+Na-2H]- 504.08133 216.8
[M]+ 483.10611 218.1
[M]- 483.10721 218.1
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.