CID 121553440

Methyl 1,4-thiazepane-6-carboxylate

Structural Information

Molecular Formula

C₇H₁₃NO₂S

SMILES

COC(=O)C1CNCCSC1

InChI

InChI=1S/C7H13NO2S/c1-10-7(9)6-4-8-2-3-11-5-6/h6,8H,2-5H2,1H3

InChIKey

KEZNFFNOZOUUDS-UHFFFAOYSA-N

Compound name

methyl 1,4-thiazepane-6-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 175.0667 Da
Monoisotopic Mass: 0.1
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]+	176.073976	133.9
[M+Na]+	198.055918	136.2
[M-H]-	174.059424	134.9
[M+NH4]+	193.100523	150.6
[M+K]+	214.029858	139.3
[M+H-H2O]+	158.063960	127.7
[M+HCOO]-	220.064901	145.7
[M+CH3COO]-	234.080551	175.9
[M+Na-2H]-	196.041366	134.8
[M]+	175.06615142	127.7
[M]-	175.06724858	127.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.