CID 2796962

Ns00016089

Structural Information

Molecular Formula

C₁₅H₂₀N₄O₂S

SMILES

CC=C(C)C(=O)NC(=S)NNC(=O)C1=CC=C(C=C1)N(C)C

InChI

InChI=1S/C15H20N4O2S/c1-5-10(2)13(20)16-15(22)18-17-14(21)11-6-8-12(9-7-11)19(3)4/h5-9H,1-4H3,(H,17,21)(H2,16,18,20,22)

InChIKey

MUJAFQNZZQVSJI-UHFFFAOYSA-N

Compound name

N-[[[4-(dimethylamino)benzoyl]amino]carbamothioyl]-2-methylbut-2-enamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 320.1307 Da
Monoisotopic Mass: 2.8
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]+	321.137976	178.4
[M+Na]+	343.119918	180.8
[M-H]-	319.123424	182.6
[M+NH4]+	338.164523	192.2
[M+K]+	359.093858	178.5
[M+H-H2O]+	303.127960	169.9
[M+HCOO]-	365.128901	196.7
[M+CH3COO]-	379.144551	218.1
[M+Na-2H]-	341.105366	176.3
[M]+	320.13015142	178.0
[M]-	320.13124858	178.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.