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 170.3
[M+Na]+ 334.06054 179.2
[M-H]- 310.06404 175.7
[M+NH4]+ 329.10514 186.3
[M+K]+ 350.03448 172.4
[M+H-H2O]+ 294.06858 163.3
[M+HCOO]- 356.06952 185.7
[M+CH3COO]- 370.08517 181.6
[M+Na-2H]- 332.04599 171.7
[M]+ 311.07077 173.2
[M]- 311.07187 173.2
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.