CID 135419073

Maybridge4_003800

Structural Information

Molecular Formula

C₁₈H₂₀N₂O₂S

SMILES

CC1=C(C(=CC=C1)C)N=C(NC(=O)C2=CC=C(C=C2)OC)SC

InChI

InChI=1S/C18H20N2O2S/c1-12-6-5-7-13(2)16(12)19-18(23-4)20-17(21)14-8-10-15(22-3)11-9-14/h5-11H,1-4H3,(H,19,20,21)

InChIKey

VLZHKKMSHAVQOU-UHFFFAOYSA-N

Compound name

methyl N'-(2,6-dimethylphenyl)-N-(4-methoxybenzoyl)carbamimidothioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 0
Patents: 328.12454 Da
Monoisotopic Mass: 4.5
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]+	329.131816	178.2
[M+Na]+	351.113758	184.7
[M-H]-	327.117264	186.4
[M+NH4]+	346.158363	193.1
[M+K]+	367.087698	180.6
[M+H-H2O]+	311.121800	169.6
[M+HCOO]-	373.122741	198.2
[M+CH3COO]-	387.138391	215.0
[M+Na-2H]-	349.099206	178.4
[M]+	328.12399142	182.3
[M]-	328.12508858	182.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.