CID 5480733

7441-55-6

Structural Information

Molecular Formula

C₁₁H₁₄N₄OS

SMILES

C/C(=N\NC(=S)N)/C1=CC=C(C=C1)NC(=O)C

InChI

InChI=1S/C11H14N4OS/c1-7(14-15-11(12)17)9-3-5-10(6-4-9)13-8(2)16/h3-6H,1-2H3,(H,13,16)(H3,12,15,17)/b14-7+

InChIKey

IDNGSDKUQOSYRL-VGOFMYFVSA-N

Compound name

N-[4-[(E)-N-(carbamothioylamino)-C-methylcarbonimidoyl]phenyl]acetamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 250.08884 Da
Monoisotopic Mass: 0.6
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]+	251.096116	157.0
[M+Na]+	273.078058	161.5
[M-H]-	249.081564	161.2
[M+NH4]+	268.122663	173.5
[M+K]+	289.051998	158.4
[M+H-H2O]+	233.086100	149.0
[M+HCOO]-	295.087041	177.7
[M+CH3COO]-	309.102691	204.4
[M+Na-2H]-	271.063506	157.9
[M]+	250.08829142	154.9
[M]-	250.08938858	154.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.