CID 25202252

Pa155a

Structural Information

Molecular Formula

C₁₄H₁₅N₃O₂

SMILES

C[C@H](C1=CNC2=CC=CC=C21)C3=C(N=C(O3)NC)O

InChI

InChI=1S/C14H15N3O2/c1-8(12-13(18)17-14(15-2)19-12)10-7-16-11-6-4-3-5-9(10)11/h3-8,16,18H,1-2H3,(H,15,17)/t8-/m1/s1

InChIKey

XQKKRYVHINBALY-MRVPVSSYSA-N

Compound name

5-[(1R)-1-(1H-indol-3-yl)ethyl]-2-(methylamino)-1,3-oxazol-4-ol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 1
Patents: 257.11642 Da
Monoisotopic Mass: 3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	258.123696	156.8
[M+Na]+	280.105638	166.2
[M-H]-	256.109144	161.4
[M+NH4]+	275.150243	173.0
[M+K]+	296.079578	162.5
[M+H-H2O]+	240.113680	149.8
[M+HCOO]-	302.114621	177.9
[M+CH3COO]-	316.130271	169.1
[M+Na-2H]-	278.091086	160.4
[M]+	257.11587142	158.6
[M]-	257.11696858	158.6

Literature stripe

literature stripe

Patent stripe

patents stripe