CID 89760

1-(1h-indol-3-yl)butan-1-one

Structural Information

Molecular Formula
C12H13NO
SMILES
CCCC(=O)C1=CNC2=CC=CC=C21
InChI
InChI=1S/C12H13NO/c1-2-5-12(14)10-8-13-11-7-4-3-6-9(10)11/h3-4,6-8,13H,2,5H2,1H3
InChIKey
CPSCIKJSJRJTMF-UHFFFAOYSA-N
Compound name
1-(1H-indol-3-yl)butan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

187.09972 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 188.10700 140.4
[M+Na]+ 210.08894 149.4
[M-H]- 186.09244 142.6
[M+NH4]+ 205.13354 161.2
[M+K]+ 226.06288 145.3
[M+H-H2O]+ 170.09698 134.2
[M+HCOO]- 232.09792 162.7
[M+CH3COO]- 246.11357 180.6
[M+Na-2H]- 208.07439 146.2
[M]+ 187.09917 141.5
[M]- 187.10027 141.5
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