CID 955486

57642-07-6

Structural Information

Molecular Formula
C12H13NO
SMILES
CC(C)C(=O)C1=CNC2=CC=CC=C21
InChI
InChI=1S/C12H13NO/c1-8(2)12(14)10-7-13-11-6-4-3-5-9(10)11/h3-8,13H,1-2H3
InChIKey
LPQKIWOJXOTFMA-UHFFFAOYSA-N
Compound name
1-(1H-indol-3-yl)-2-methylpropan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

66
Patents

187.09972 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 188.106996 140.7
[M+Na]+ 210.088938 149.4
[M-H]- 186.092444 143.1
[M+NH4]+ 205.133543 161.4
[M+K]+ 226.062878 145.8
[M+H-H2O]+ 170.096980 134.7
[M+HCOO]- 232.097921 162.0
[M+CH3COO]- 246.113571 181.5
[M+Na-2H]- 208.074386 145.3
[M]+ 187.09917142 141.2
[M]- 187.10026858 141.2
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