CID 86680993

1430932-50-5

Structural Information

Molecular Formula

C₁₁H₁₁NO₂S₂

SMILES

CCOC(=O)C1=CC2=C(C=C1)N=C(S2)SC

InChI

InChI=1S/C11H11NO2S2/c1-3-14-10(13)7-4-5-8-9(6-7)16-11(12-8)15-2/h4-6H,3H2,1-2H3

InChIKey

WYZIXGHANFYHSQ-UHFFFAOYSA-N

Compound name

ethyl 2-methylsulfanyl-1,3-benzothiazole-6-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 30
Patents: 253.02312 Da
Monoisotopic Mass: 3.3
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]+	254.03040	151.8
[M+Na]+	276.01234	163.2
[M-H]-	252.01584	156.0
[M+NH4]+	271.05694	171.9
[M+K]+	291.98628	158.9
[M+H-H2O]+	236.02038	146.5
[M+HCOO]-	298.02132	165.5
[M+CH3COO]-	312.03697	191.2
[M+Na-2H]-	273.99779	153.1
[M]+	253.02257	159.6
[M]-	253.02367	159.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe