CID 46937143

4-{[(2s)-3-(tert-butylamino)-2-hydroxypropyl]oxy}-3h-indole-2-carbonitrile

Structural Information

Molecular Formula
C16H21N3O2
SMILES
CC(C)(C)NC[C@@H](COC1=CC=CC2=C1CC(=N2)C#N)O
InChI
InChI=1S/C16H21N3O2/c1-16(2,3)18-9-12(20)10-21-15-6-4-5-14-13(15)7-11(8-17)19-14/h4-6,12,18,20H,7,9-10H2,1-3H3/t12-/m0/s1
InChIKey
CQEFAUFOQSCRMZ-LBPRGKRZSA-N
Compound name
4-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]-3H-indole-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

287.1634 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 288.170676 173.2
[M+Na]+ 310.152618 181.3
[M-H]- 286.156124 174.0
[M+NH4]+ 305.197223 187.7
[M+K]+ 326.126558 176.7
[M+H-H2O]+ 270.160660 159.6
[M+HCOO]- 332.161601 188.5
[M+CH3COO]- 346.177251 212.9
[M+Na-2H]- 308.138066 175.8
[M]+ 287.16285142 169.7
[M]- 287.16394858 169.7
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

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