CID 213944

27354-66-1

Structural Information

Molecular Formula

C₁₂H₁₄N₂OS

SMILES

C1CC2=C(C(=CC=C2)NC3=NCCO3)SC1

InChI

InChI=1S/C12H14N2OS/c1-3-9-4-2-8-16-11(9)10(5-1)14-12-13-6-7-15-12/h1,3,5H,2,4,6-8H2,(H,13,14)

InChIKey

BZXAUWCYYQIOBP-UHFFFAOYSA-N

Compound name

N-(3,4-dihydro-2H-thiochromen-8-yl)-4,5-dihydro-1,3-oxazol-2-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 234.08269 Da
Monoisotopic Mass: 2.1
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]+	235.089966	147.7
[M+Na]+	257.071908	154.7
[M-H]-	233.075414	154.3
[M+NH4]+	252.116513	166.0
[M+K]+	273.045848	152.0
[M+H-H2O]+	217.079950	140.9
[M+HCOO]-	279.080891	163.6
[M+CH3COO]-	293.096541	159.9
[M+Na-2H]-	255.057356	152.2
[M]+	234.08214142	146.2
[M]-	234.08323858	146.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe