CID 100406

62367-86-6

Structural Information

Molecular Formula
C18H14ClNO2
SMILES
CC(=O)C(C(=O)C1=C(NC2=CC=CC=C21)C3=CC=CC=C3)Cl
InChI
InChI=1S/C18H14ClNO2/c1-11(21)16(19)18(22)15-13-9-5-6-10-14(13)20-17(15)12-7-3-2-4-8-12/h2-10,16,20H,1H3
InChIKey
APKVCPQMEGCARP-UHFFFAOYSA-N
Compound name
2-chloro-1-(2-phenyl-1H-indol-3-yl)butane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

311.07132 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.07860 169.6
[M+Na]+ 334.06054 184.5
[M+NH4]+ 329.10514 177.7
[M+K]+ 350.03448 178.7
[M-H]- 310.06404 172.8
[M+Na-2H]- 332.04599 177.1
[M]+ 311.07077 172.9
[M]- 311.07187 172.9
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.