CID 22934779

Tert-butyl (3-mercaptopyridin-4-yl)carbamate

Structural Information

Molecular Formula

C₁₀H₁₄N₂O₂S

SMILES

CC(C)(C)OC(=O)NC1=C(C=NC=C1)S

InChI

InChI=1S/C10H14N2O2S/c1-10(2,3)14-9(13)12-7-4-5-11-6-8(7)15/h4-6,15H,1-3H3,(H,11,12,13)

InChIKey

MKRKOWOVJQNWSY-UHFFFAOYSA-N

Compound name

tert-butyl N-(3-sulfanyl-4-pyridinyl)carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 60
Patents: 226.0776 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]+	227.084876	150.2
[M+Na]+	249.066818	157.8
[M-H]-	225.070324	152.9
[M+NH4]+	244.111423	167.7
[M+K]+	265.040758	155.7
[M+H-H2O]+	209.074860	143.6
[M+HCOO]-	271.075801	166.9
[M+CH3COO]-	285.091451	189.0
[M+Na-2H]-	247.052266	153.9
[M]+	226.07705142	153.5
[M]-	226.07814858	153.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe