CID 96651

1-(1-oxobutyl)-1h-indole

Structural Information

Molecular Formula
C12H13NO
SMILES
CCCC(=O)N1C=CC2=CC=CC=C21
InChI
InChI=1S/C12H13NO/c1-2-5-12(14)13-9-8-10-6-3-4-7-11(10)13/h3-4,6-9H,2,5H2,1H3
InChIKey
AJZZYHUKCOKFPJ-UHFFFAOYSA-N
Compound name
1-indol-1-ylbutan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

187.09972 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 188.106996 140.1
[M+Na]+ 210.088938 149.7
[M-H]- 186.092444 143.8
[M+NH4]+ 205.133543 161.7
[M+K]+ 226.062878 146.5
[M+H-H2O]+ 170.096980 133.7
[M+HCOO]- 232.097921 164.0
[M+CH3COO]- 246.113571 182.6
[M+Na-2H]- 208.074386 146.4
[M]+ 187.09917142 143.0
[M]- 187.10026858 143.0
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