CID 2818555

Maybridge4_002161

Structural Information

Molecular Formula

C₉H₁₁ClN₄S

SMILES

CSC(=NC(=NC1=CC=C(C=C1)Cl)N)N

InChI

InChI=1S/C9H11ClN4S/c1-15-9(12)14-8(11)13-7-4-2-6(10)3-5-7/h2-5H,1H3,(H4,11,12,13,14)

InChIKey

MJMIMNUXLBXEDI-UHFFFAOYSA-N

Compound name

methyl N'-[N'-(4-chlorophenyl)carbamimidoyl]carbamimidothioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 0
Patents: 242.03929 Da
Monoisotopic Mass: 2.0
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]+	243.046566	153.2
[M+Na]+	265.028508	159.9
[M-H]-	241.032014	158.6
[M+NH4]+	260.073113	171.7
[M+K]+	281.002448	155.5
[M+H-H2O]+	225.036550	146.6
[M+HCOO]-	287.037491	171.6
[M+CH3COO]-	301.053141	201.0
[M+Na-2H]-	263.013956	154.9
[M]+	242.03874142	153.2
[M]-	242.03983858	153.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.