CID 135512880

Brn 5094047

Structural Information

Molecular Formula
C18H12N2O3
SMILES
CC(=O)N1C2=CC=CC=C2C(=C1O)C3=NC4=CC=CC=C4C3=O
InChI
InChI=1S/C18H12N2O3/c1-10(21)20-14-9-5-3-7-12(14)15(18(20)23)16-17(22)11-6-2-4-8-13(11)19-16/h2-9,23H,1H3
InChIKey
IFYDXNWZEWFJOZ-UHFFFAOYSA-N
Compound name
2-(1-acetyl-2-hydroxyindol-3-yl)indol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

5
Patents

304.08478 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.09206 169.2
[M+Na]+ 327.07400 181.5
[M-H]- 303.07750 176.2
[M+NH4]+ 322.11860 186.9
[M+K]+ 343.04794 175.8
[M+H-H2O]+ 287.08204 162.1
[M+HCOO]- 349.08298 190.5
[M+CH3COO]- 363.09863 182.0
[M+Na-2H]- 325.05945 171.2
[M]+ 304.08423 173.7
[M]- 304.08533 173.7
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