CID 101417302

Tanakamine

Structural Information

Molecular Formula
C13H17NO2
SMILES
CC(C)(C(CO)C1=CNC2=CC=CC=C21)O
InChI
InChI=1S/C13H17NO2/c1-13(2,16)11(8-15)10-7-14-12-6-4-3-5-9(10)12/h3-7,11,14-16H,8H2,1-2H3
InChIKey
YIOZHBVIUYOSFP-UHFFFAOYSA-N
Compound name
2-(1H-indol-3-yl)-3-methylbutane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

219.12593 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.13321 149.4
[M+Na]+ 242.11515 160.3
[M+NH4]+ 237.15975 156.7
[M+K]+ 258.08909 157.3
[M-H]- 218.11865 148.9
[M+Na-2H]- 240.10060 153.8
[M]+ 219.12538 150.7
[M]- 219.12648 150.7
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