CID 2787411

Methyl 2-(isobutyrylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Structural Information

Molecular Formula

C₁₅H₂₁NO₃S

SMILES

CC1CCC2=C(C1)SC(=C2C(=O)OC)NC(=O)C(C)C

InChI

InChI=1S/C15H21NO3S/c1-8(2)13(17)16-14-12(15(18)19-4)10-6-5-9(3)7-11(10)20-14/h8-9H,5-7H2,1-4H3,(H,16,17)

InChIKey

XQOUHEIGFDCDSN-UHFFFAOYSA-N

Compound name

methyl 6-methyl-2-(2-methylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 295.1242 Da
Monoisotopic Mass: 4.2
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]+	296.131476	169.4
[M+Na]+	318.113418	174.9
[M-H]-	294.116924	173.5
[M+NH4]+	313.158023	188.1
[M+K]+	334.087358	172.6
[M+H-H2O]+	278.121460	164.0
[M+HCOO]-	340.122401	183.3
[M+CH3COO]-	354.138051	205.3
[M+Na-2H]-	316.098866	166.1
[M]+	295.12365142	172.0
[M]-	295.12474858	172.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.