CID 3688662

42883-45-4

Structural Information

Molecular Formula
C16H12ClNO
SMILES
C1=CC=C(C=C1)C(C(=O)C2=CNC3=CC=CC=C32)Cl
InChI
InChI=1S/C16H12ClNO/c17-15(11-6-2-1-3-7-11)16(19)13-10-18-14-9-5-4-8-12(13)14/h1-10,15,18H
InChIKey
ASZBJIFVTIEZFN-UHFFFAOYSA-N
Compound name
2-chloro-1-(1H-indol-3-yl)-2-phenylethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

22
Patents

269.06073 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.068006 159.3
[M+Na]+ 292.049948 168.4
[M-H]- 268.053454 164.5
[M+NH4]+ 287.094553 177.0
[M+K]+ 308.023888 161.4
[M+H-H2O]+ 252.057990 152.3
[M+HCOO]- 314.058931 176.0
[M+CH3COO]- 328.074581 171.3
[M+Na-2H]- 290.035396 163.6
[M]+ 269.06018142 160.9
[M]- 269.06127858 160.9
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