CID 12561471

Schembl17149269

Structural Information

Molecular Formula

C₁₂H₁₂O₂S

SMILES

CC1=CC2=C(C=C1)SC(=C2C)C(=O)OC

InChI

InChI=1S/C12H12O2S/c1-7-4-5-10-9(6-7)8(2)11(15-10)12(13)14-3/h4-6H,1-3H3

InChIKey

SUYLFCJJHHBBBS-UHFFFAOYSA-N

Compound name

methyl 3,5-dimethyl-1-benzothiophene-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 220.0558 Da
Monoisotopic Mass: 3.9
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]+	221.063076	145.6
[M+Na]+	243.045018	157.3
[M-H]-	219.048524	151.8
[M+NH4]+	238.089623	168.6
[M+K]+	259.018958	154.1
[M+H-H2O]+	203.053060	140.9
[M+HCOO]-	265.054001	165.8
[M+CH3COO]-	279.069651	188.1
[M+Na-2H]-	241.030466	147.8
[M]+	220.05525142	152.8
[M]-	220.05634858	152.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe