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 178.0
[M+Na]+ 419.93395 177.0
[M-H]- 395.93745 179.2
[M+NH4]+ 414.97855 186.9
[M+K]+ 435.90789 181.7
[M+H-H2O]+ 379.94199 172.0
[M+HCOO]- 441.94293 196.8
[M+CH3COO]- 455.95858 202.5
[M+Na-2H]- 417.91940 170.9
[M]+ 396.94418 173.4
[M]- 396.94528 173.4
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

No patent data available for this compound.