CID 55247

Methyl((2-pyridinylmethoxy)sulfinyl)carbamic acid 3-methylphenyl ester

Structural Information

Molecular Formula

C₁₅H₁₆N₂O₄S

SMILES

CC1=CC(=CC=C1)OC(=O)N(C)S(=O)OCC2=CC=CC=N2

InChI

InChI=1S/C15H16N2O4S/c1-12-6-5-8-14(10-12)21-15(18)17(2)22(19)20-11-13-7-3-4-9-16-13/h3-10H,11H2,1-2H3

InChIKey

MTRGAROYLHAWBX-UHFFFAOYSA-N

Compound name

(3-methylphenyl) N-methyl-N-(pyridin-2-ylmethoxysulfinyl)carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 320.08307 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]+	321.090346	171.5
[M+Na]+	343.072288	177.5
[M-H]-	319.075794	178.2
[M+NH4]+	338.116893	184.7
[M+K]+	359.046228	175.7
[M+H-H2O]+	303.080330	162.3
[M+HCOO]-	365.081271	189.7
[M+CH3COO]-	379.096921	207.8
[M+Na-2H]-	341.057736	173.4
[M]+	320.08252142	177.3
[M]-	320.08361858	177.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe