CID 13769567

104795-54-2

Structural Information

Molecular Formula

C₁₂H₁₅NO₄S

SMILES

CN(C)C(=S)OC1=C(C=CC(=C1)OC)C(=O)OC

InChI

InChI=1S/C12H15NO4S/c1-13(2)12(18)17-10-7-8(15-3)5-6-9(10)11(14)16-4/h5-7H,1-4H3

InChIKey

LGFUIROALAEZSK-UHFFFAOYSA-N

Compound name

methyl 2-(dimethylcarbamothioyloxy)-4-methoxybenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 269.07217 Da
Monoisotopic Mass: 2.1
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]+	270.07945	159.0
[M+Na]+	292.06139	165.9
[M-H]-	268.06489	164.3
[M+NH4]+	287.10599	176.4
[M+K]+	308.03533	165.5
[M+H-H2O]+	252.06943	152.0
[M+HCOO]-	314.07037	177.8
[M+CH3COO]-	328.08602	200.9
[M+Na-2H]-	290.04684	158.8
[M]+	269.07162	166.2
[M]-	269.07272	166.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe