CID 12802

3-acetylindole

Structural Information

Molecular Formula
C10H9NO
SMILES
CC(=O)C1=CNC2=CC=CC=C21
InChI
InChI=1S/C10H9NO/c1-7(12)9-6-11-10-5-3-2-4-8(9)10/h2-6,11H,1H3
InChIKey
VUIMBZIZZFSQEE-UHFFFAOYSA-N
Compound name
1-(1H-indol-3-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

15
References

2502
Patents

159.06842 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 160.07570 130.8
[M+Na]+ 182.05764 140.8
[M-H]- 158.06114 133.5
[M+NH4]+ 177.10224 152.8
[M+K]+ 198.03158 137.2
[M+H-H2O]+ 142.06568 125.1
[M+HCOO]- 204.06662 153.9
[M+CH3COO]- 218.08227 174.6
[M+Na-2H]- 180.04309 137.8
[M]+ 159.06787 131.3
[M]- 159.06897 131.3
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