CID 395497

Nsc700139

Structural Information

Molecular Formula

C₁₃H₁₃NO₃S

SMILES

CC1=CC(=O)OC2=C1C=CC(=C2)SC(=O)N(C)C

InChI

InChI=1S/C13H13NO3S/c1-8-6-12(15)17-11-7-9(4-5-10(8)11)18-13(16)14(2)3/h4-7H,1-3H3

InChIKey

GJHCADNBXOGIHI-UHFFFAOYSA-N

Compound name

S-(4-methyl-2-oxochromen-7-yl) N,N-dimethylcarbamothioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 263.0616 Da
Monoisotopic Mass: 2.6
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]+	264.06888	155.6
[M+Na]+	286.05082	165.0
[M-H]-	262.05432	163.0
[M+NH4]+	281.09542	173.5
[M+K]+	302.02476	163.8
[M+H-H2O]+	246.05886	149.0
[M+HCOO]-	308.05980	174.1
[M+CH3COO]-	322.07545	200.5
[M+Na-2H]-	284.03627	159.6
[M]+	263.06105	162.3
[M]-	263.06215	162.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe