CID 146155871

2416234-87-0

Structural Information

Molecular Formula

C₁₄H₁₇NO₂S

SMILES

CC(C)(C)OC(=O)N1CCC2=C(C1)C=C(S2)C#C

InChI

InChI=1S/C14H17NO2S/c1-5-11-8-10-9-15(7-6-12(10)18-11)13(16)17-14(2,3)4/h1,8H,6-7,9H2,2-4H3

InChIKey

LZZJJONZWVLEDN-UHFFFAOYSA-N

Compound name

tert-butyl 2-ethynyl-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 263.098 Da
Monoisotopic Mass: 2.6
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]+	264.105276	168.4
[M+Na]+	286.087218	178.7
[M-H]-	262.090724	170.4
[M+NH4]+	281.131823	185.6
[M+K]+	302.061158	173.8
[M+H-H2O]+	246.095260	156.9
[M+HCOO]-	308.096201	176.0
[M+CH3COO]-	322.111851	200.6
[M+Na-2H]-	284.072666	167.2
[M]+	263.09745142	165.2
[M]-	263.09854858	165.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.