CID 40069

Carbamic acid, (4-(methylthio)phenyl)-, 3-pyridinylmethyl ester

Structural Information

Molecular Formula

C₁₄H₁₄N₂O₂S

SMILES

CSC1=CC=C(C=C1)NC(=O)OCC2=CN=CC=C2

InChI

InChI=1S/C14H14N2O2S/c1-19-13-6-4-12(5-7-13)16-14(17)18-10-11-3-2-8-15-9-11/h2-9H,10H2,1H3,(H,16,17)

InChIKey

KHTCKRBILMFWJI-UHFFFAOYSA-N

Compound name

pyridin-3-ylmethyl N-(4-methylsulfanylphenyl)carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 274.0776 Da
Monoisotopic Mass: 2.4
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]+	275.084876	160.6
[M+Na]+	297.066818	167.6
[M-H]-	273.070324	166.0
[M+NH4]+	292.111423	175.5
[M+K]+	313.040758	163.3
[M+H-H2O]+	257.074860	152.2
[M+HCOO]-	319.075801	179.3
[M+CH3COO]-	333.091451	197.1
[M+Na-2H]-	295.052266	164.5
[M]+	274.07705142	163.4
[M]-	274.07814858	163.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe