CID 3004929

Brn 2983403

Structural Information

Molecular Formula

C₁₁H₁₅N₃O₂S

SMILES

CN(C)NC(=S)NC1=CC=CC=C1C(=O)OC

InChI

InChI=1S/C11H15N3O2S/c1-14(2)13-11(17)12-9-7-5-4-6-8(9)10(15)16-3/h4-7H,1-3H3,(H2,12,13,17)

InChIKey

LMUKXZWJNISFSJ-UHFFFAOYSA-N

Compound name

methyl 2-(dimethylaminocarbamothioylamino)benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 253.0885 Da
Monoisotopic Mass: 2.3
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]+	254.09578	157.3
[M+Na]+	276.07772	162.2
[M-H]-	252.08122	162.1
[M+NH4]+	271.12232	174.4
[M+K]+	292.05166	160.7
[M+H-H2O]+	236.08576	149.6
[M+HCOO]-	298.08670	177.8
[M+CH3COO]-	312.10235	202.7
[M+Na-2H]-	274.06317	158.8
[M]+	253.08795	159.2
[M]-	253.08905	159.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe