CID 85971

Usaf b-62

Structural Information

Molecular Formula

C₉H₁₃N₃S

SMILES

C1=CC=C(C=C1)N=C(N)SCCN

InChI

InChI=1S/C9H13N3S/c10-6-7-13-9(11)12-8-4-2-1-3-5-8/h1-5H,6-7,10H2,(H2,11,12)

InChIKey

LWOBKELBUMRKET-UHFFFAOYSA-N

Compound name

2-aminoethyl N'-phenylcarbamimidothioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 195.08302 Da
Monoisotopic Mass: 1.0
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]+	196.09030	141.6
[M+Na]+	218.07224	150.7
[M+NH4]+	213.11684	150.2
[M+K]+	234.04618	142.8
[M-H]-	194.07574	145.6
[M+Na-2H]-	216.05769	147.9
[M]+	195.08247	144.2
[M]-	195.08357	144.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.