CID 3018725

77528-64-4

Structural Information

Molecular Formula

C₁₁H₁₅NO₂S

SMILES

CCOC(=O)C1CCC2=C(C1)N=C(S2)C

InChI

InChI=1S/C11H15NO2S/c1-3-14-11(13)8-4-5-10-9(6-8)12-7(2)15-10/h8H,3-6H2,1-2H3

InChIKey

KLYDWMHKPCZUCD-UHFFFAOYSA-N

Compound name

ethyl 2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-5-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 225.08235 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]+	226.089626	149.6
[M+Na]+	248.071568	157.6
[M-H]-	224.075074	152.8
[M+NH4]+	243.116173	170.3
[M+K]+	264.045508	155.3
[M+H-H2O]+	208.079610	143.9
[M+HCOO]-	270.080551	164.5
[M+CH3COO]-	284.096201	187.5
[M+Na-2H]-	246.057016	150.0
[M]+	225.08180142	152.2
[M]-	225.08289858	152.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe