CID 122423107

2418594-42-8

Structural Information

Molecular Formula

C₁₂H₁₄N₂S

SMILES

CC1=C(SC=N1)C2=CC=C(C=C2)[C@H](C)N

InChI

InChI=1S/C12H14N2S/c1-8(13)10-3-5-11(6-4-10)12-9(2)14-7-15-12/h3-8H,13H2,1-2H3/t8-/m0/s1

InChIKey

CNZNRMWCDRNGBO-QMMMGPOBSA-N

Compound name

(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 125
Patents: 218.08777 Da
Monoisotopic Mass: 2.3
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]+	219.09505	147.7
[M+Na]+	241.07699	156.6
[M-H]-	217.08049	153.5
[M+NH4]+	236.12159	167.2
[M+K]+	257.05093	152.4
[M+H-H2O]+	201.08503	140.8
[M+HCOO]-	263.08597	166.6
[M+CH3COO]-	277.10162	160.7
[M+Na-2H]-	239.06244	148.1
[M]+	218.08722	148.4
[M]-	218.08832	148.4

Literature stripe

literature stripe

Patent stripe

patents stripe