CID 639782

Methyl 4,5-dimethylthiophene-3-carboxylate

Structural Information

Molecular Formula

C₈H₁₀O₂S

SMILES

CC1=C(SC=C1C(=O)OC)C

InChI

InChI=1S/C8H10O2S/c1-5-6(2)11-4-7(5)8(9)10-3/h4H,1-3H3

InChIKey

KGRBMZZUBBZAPX-UHFFFAOYSA-N

Compound name

methyl 4,5-dimethylthiophene-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 61
Patents: 170.04015 Da
Monoisotopic Mass: 2.2
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]+	171.04743	133.9
[M+Na]+	193.02937	143.9
[M-H]-	169.03287	138.8
[M+NH4]+	188.07397	157.4
[M+K]+	209.00331	142.5
[M+H-H2O]+	153.03741	129.4
[M+HCOO]-	215.03835	153.9
[M+CH3COO]-	229.05400	177.8
[M+Na-2H]-	191.01482	134.5
[M]+	170.03960	138.8
[M]-	170.04070	138.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe