CID 29293798

1461707-36-7

Structural Information

Molecular Formula

C₁₂H₁₅N₃O

SMILES

CC(C)C1=NOC(=N1)CC2=CC=C(C=C2)N

InChI

InChI=1S/C12H15N3O/c1-8(2)12-14-11(16-15-12)7-9-3-5-10(13)6-4-9/h3-6,8H,7,13H2,1-2H3

InChIKey

QTJYSYLJKYOVPH-UHFFFAOYSA-N

Compound name

4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]aniline

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 217.1215 Da
Monoisotopic Mass: 2.6
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]+	218.128776	149.6
[M+Na]+	240.110718	157.9
[M-H]-	216.114224	154.4
[M+NH4]+	235.155323	165.6
[M+K]+	256.084658	155.8
[M+H-H2O]+	200.118760	141.3
[M+HCOO]-	262.119701	171.6
[M+CH3COO]-	276.135351	190.6
[M+Na-2H]-	238.096166	153.6
[M]+	217.12095142	150.3
[M]-	217.12204858	150.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe