CID 206990

Benzoic acid, 2-iodo-, 7-nitro-8-quinolinyl ester

Structural Information

Molecular Formula
C16H9IN2O4
SMILES
C1=CC=C(C(=C1)C(=O)OC2=C(C=CC3=C2N=CC=C3)[N+](=O)[O-])I
InChI
InChI=1S/C16H9IN2O4/c17-12-6-2-1-5-11(12)16(20)23-15-13(19(21)22)8-7-10-4-3-9-18-14(10)15/h1-9H
InChIKey
GYWVEHGLPULNBL-UHFFFAOYSA-N
Compound name
(7-nitroquinolin-8-yl) 2-iodobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

419.9607 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.96798 179.3
[M+Na]+ 442.94992 179.2
[M-H]- 418.95342 178.2
[M+NH4]+ 437.99452 187.2
[M+K]+ 458.92386 177.4
[M+H-H2O]+ 402.95796 170.4
[M+HCOO]- 464.95890 196.1
[M+CH3COO]- 478.97455 206.9
[M+Na-2H]- 440.93537 175.0
[M]+ 419.96015 176.4
[M]- 419.96125 176.4
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