CID 116349

Carbamimidothioic acid, 2-(methylamino)ethyl ester, dihydrobromide

Structural Information

Molecular Formula

C₄H₁₁N₃S

SMILES

CNCCSC(=N)N

InChI

InChI=1S/C4H11N3S/c1-7-2-3-8-4(5)6/h7H,2-3H2,1H3,(H3,5,6)

InChIKey

KXBXHXMCXDDAFW-UHFFFAOYSA-N

Compound name

2-(methylamino)ethyl carbamimidothioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 133.06737 Da
Monoisotopic Mass: -0.3
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]+	134.074646	126.5
[M+Na]+	156.056588	131.9
[M-H]-	132.060094	126.3
[M+NH4]+	151.101193	147.5
[M+K]+	172.030528	130.1
[M+H-H2O]+	116.064630	120.5
[M+HCOO]-	178.065571	146.5
[M+CH3COO]-	192.081221	178.2
[M+Na-2H]-	154.042036	129.6
[M]+	133.06682142	123.9
[M]-	133.06791858	123.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe