CID 55249

84384-95-2

Structural Information

Molecular Formula

C₁₈H₂₂N₂O₄S

SMILES

CC(C)C1=CC(=CC=C1)OC(=O)N(C)S(=O)OCCC2=CC=CC=N2

InChI

InChI=1S/C18H22N2O4S/c1-14(2)15-7-6-9-17(13-15)24-18(21)20(3)25(22)23-12-10-16-8-4-5-11-19-16/h4-9,11,13-14H,10,12H2,1-3H3

InChIKey

NGBSGOAYCXNBNX-UHFFFAOYSA-N

Compound name

(3-propan-2-ylphenyl) N-methyl-N-(2-pyridin-2-ylethoxysulfinyl)carbamate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 362.13004 Da
Monoisotopic Mass: 3.6
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]+	363.137316	184.6
[M+Na]+	385.119258	188.9
[M-H]-	361.122764	190.7
[M+NH4]+	380.163863	195.9
[M+K]+	401.093198	187.0
[M+H-H2O]+	345.127300	175.0
[M+HCOO]-	407.128241	200.8
[M+CH3COO]-	421.143891	217.5
[M+Na-2H]-	383.104706	184.0
[M]+	362.12949142	190.9
[M]-	362.13058858	190.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe