CID 74787

2-phenylisatogen

Structural Information

Molecular Formula
C14H9NO2
SMILES
C1=CC=C(C=C1)C2=[N+](C3=CC=CC=C3C2=O)[O-]
InChI
InChI=1S/C14H9NO2/c16-14-11-8-4-5-9-12(11)15(17)13(14)10-6-2-1-3-7-10/h1-9H
InChIKey
WXFLHMJSSLDOPA-UHFFFAOYSA-N
Compound name
1-oxido-2-phenylindol-1-ium-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

1
Patents

223.06332 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.070596 148.0
[M+Na]+ 246.052538 157.8
[M-H]- 222.056044 154.0
[M+NH4]+ 241.097143 166.8
[M+K]+ 262.026478 148.4
[M+H-H2O]+ 206.060580 145.6
[M+HCOO]- 268.061521 171.3
[M+CH3COO]- 282.077171 179.1
[M+Na-2H]- 244.037986 155.8
[M]+ 223.06277142 146.6
[M]- 223.06386858 146.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe