CID 131270641

2243507-92-6

Structural Information

Molecular Formula

C₁₀H₁₃NO₂S

SMILES

COC(=O)C1=CC2=C(S1)CCCNC2

InChI

InChI=1S/C10H13NO2S/c1-13-10(12)9-5-7-6-11-4-2-3-8(7)14-9/h5,11H,2-4,6H2,1H3

InChIKey

RRBDUBLXCULKRB-UHFFFAOYSA-N

Compound name

methyl 5,6,7,8-tetrahydro-4H-thieno[3,2-c]azepine-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 211.0667 Da
Monoisotopic Mass: 1.6
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]+	212.073976	144.6
[M+Na]+	234.055918	149.5
[M-H]-	210.059424	147.4
[M+NH4]+	229.100523	163.2
[M+K]+	250.029858	150.7
[M+H-H2O]+	194.063960	139.3
[M+HCOO]-	256.064901	157.8
[M+CH3COO]-	270.080551	155.7
[M+Na-2H]-	232.041366	145.1
[M]+	211.06615142	141.2
[M]-	211.06724858	141.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.