CID 54308

3-(tert-butylamino)acetylindole hydrochloride hydrate

Structural Information

Molecular Formula
C14H18N2O
SMILES
CC(C)(C)NCC(=O)C1=CNC2=CC=CC=C21
InChI
InChI=1S/C14H18N2O/c1-14(2,3)16-9-13(17)11-8-15-12-7-5-4-6-10(11)12/h4-8,15-16H,9H2,1-3H3
InChIKey
USQHTJSTTGAPHW-UHFFFAOYSA-N
Compound name
2-(tert-butylamino)-1-(1H-indol-3-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

230.1419 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.14918 154.3
[M+Na]+ 253.13112 162.0
[M-H]- 229.13462 156.5
[M+NH4]+ 248.17572 173.1
[M+K]+ 269.10506 157.9
[M+H-H2O]+ 213.13916 148.0
[M+HCOO]- 275.14010 175.3
[M+CH3COO]- 289.15575 191.2
[M+Na-2H]- 251.11657 160.3
[M]+ 230.14135 154.8
[M]- 230.14245 154.8
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

No patent data available for this compound.