CID 882371

2-isopropyl-4-(4-nitrophenyl)thiazole

Structural Information

Molecular Formula

C₁₂H₁₂N₂O₂S

SMILES

CC(C)C1=NC(=CS1)C2=CC=C(C=C2)[N+](=O)[O-]

InChI

InChI=1S/C12H12N2O2S/c1-8(2)12-13-11(7-17-12)9-3-5-10(6-4-9)14(15)16/h3-8H,1-2H3

InChIKey

OTBJIEUPODKWMZ-UHFFFAOYSA-N

Compound name

4-(4-nitrophenyl)-2-propan-2-yl-1,3-thiazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 6
Patents: 248.06195 Da
Monoisotopic Mass: 3.6
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]+	249.06923	151.3
[M+Na]+	271.05117	164.6
[M+NH4]+	266.09577	160.1
[M+K]+	287.02511	160.7
[M-H]-	247.05467	156.1
[M+Na-2H]-	269.03662	158.5
[M]+	248.06140	154.9
[M]-	248.06250	154.9

Literature stripe

literature stripe

Patent stripe

patents stripe