CID 16226819

1-(1-acetyl-2,3-dihydro-1h-indol-5-yl)-2-chloropropan-1-one

Structural Information

Molecular Formula
C13H14ClNO2
SMILES
CC(C(=O)C1=CC2=C(C=C1)N(CC2)C(=O)C)Cl
InChI
InChI=1S/C13H14ClNO2/c1-8(14)13(17)11-3-4-12-10(7-11)5-6-15(12)9(2)16/h3-4,7-8H,5-6H2,1-2H3
InChIKey
JSMBGMRSUWECSH-UHFFFAOYSA-N
Compound name
1-(1-acetyl-2,3-dihydroindol-5-yl)-2-chloropropan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

251.0713 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.07858 155.5
[M+Na]+ 274.06052 163.9
[M-H]- 250.06402 158.7
[M+NH4]+ 269.10512 175.1
[M+K]+ 290.03446 159.9
[M+H-H2O]+ 234.06856 150.0
[M+HCOO]- 296.06950 169.9
[M+CH3COO]- 310.08515 194.0
[M+Na-2H]- 272.04597 155.8
[M]+ 251.07075 157.8
[M]- 251.07185 157.8
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