CID 18074

2961-87-7

Structural Information

Molecular Formula
C14H8INO5
SMILES
C1=CC(=C(C(=O)C=C1)OC(=O)C2=CC=C(C=C2)[N+](=O)[O-])I
InChI
InChI=1S/C14H8INO5/c15-11-3-1-2-4-12(17)13(11)21-14(18)9-5-7-10(8-6-9)16(19)20/h1-8H
InChIKey
IDYYUTZSVVKPAW-UHFFFAOYSA-N
Compound name
(2-iodo-7-oxocyclohepta-1,3,5-trien-1-yl) 4-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

396.94473 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.95201 181.5
[M+Na]+ 419.93395 186.2
[M+NH4]+ 414.97855 183.3
[M+K]+ 435.90789 186.3
[M-H]- 395.93745 179.2
[M+Na-2H]- 417.91940 175.7
[M]+ 396.94418 180.5
[M]- 396.94528 180.5
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.