CID 214681

33695-02-2

Structural Information

Molecular Formula

C₁₆H₁₇NO₂S

SMILES

CC1=CC=CC=C1C2=NC3=C(S2)CCCC3C(=O)OC

InChI

InChI=1S/C16H17NO2S/c1-10-6-3-4-7-11(10)15-17-14-12(16(18)19-2)8-5-9-13(14)20-15/h3-4,6-7,12H,5,8-9H2,1-2H3

InChIKey

PVNTUJQKZYGQQG-UHFFFAOYSA-N

Compound name

methyl 2-(2-methylphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazole-4-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 287.098 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]+	288.105276	165.7
[M+Na]+	310.087218	174.0
[M-H]-	286.090724	172.3
[M+NH4]+	305.131823	183.8
[M+K]+	326.061158	169.8
[M+H-H2O]+	270.095260	158.9
[M+HCOO]-	332.096201	180.6
[M+CH3COO]-	346.111851	177.5
[M+Na-2H]-	308.072666	165.3
[M]+	287.09745142	168.0
[M]-	287.09854858	168.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.