CID 3040933

P-1881

Structural Information

Molecular Formula

C₁₃H₁₇NOS

SMILES

CC1(CSC(=N1)CC2=CC=C(C=C2)OC)C

InChI

InChI=1S/C13H17NOS/c1-13(2)9-16-12(14-13)8-10-4-6-11(15-3)7-5-10/h4-7H,8-9H2,1-3H3

InChIKey

FRIOUPLKRFSKQQ-UHFFFAOYSA-N

Compound name

2-[(4-methoxyphenyl)methyl]-4,4-dimethyl-5H-1,3-thiazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 235.10309 Da
Monoisotopic Mass: 2.5
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]+	236.11037	151.2
[M+Na]+	258.09231	160.6
[M-H]-	234.09581	157.3
[M+NH4]+	253.13691	172.6
[M+K]+	274.06625	157.3
[M+H-H2O]+	218.10035	145.0
[M+HCOO]-	280.10129	169.4
[M+CH3COO]-	294.11694	189.5
[M+Na-2H]-	256.07776	153.1
[M]+	235.10254	154.9
[M]-	235.10364	154.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe