CID 3012595

Schembl9666413

Structural Information

Molecular Formula

C₉H₁₃N₃S

SMILES

CCSC1=CC=C(C=C1)N=C(N)N

InChI

InChI=1S/C9H13N3S/c1-2-13-8-5-3-7(4-6-8)12-9(10)11/h3-6H,2H2,1H3,(H4,10,11,12)

InChIKey

HQTQZLOBGMCPIN-UHFFFAOYSA-N

Compound name

2-(4-ethylsulfanylphenyl)guanidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 195.08302 Da
Monoisotopic Mass: 1.3
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]+	196.09030	141.2
[M+Na]+	218.07224	147.6
[M-H]-	194.07574	145.2
[M+NH4]+	213.11684	160.4
[M+K]+	234.04618	144.2
[M+H-H2O]+	178.08028	134.1
[M+HCOO]-	240.08122	162.5
[M+CH3COO]-	254.09687	191.6
[M+Na-2H]-	216.05769	143.7
[M]+	195.08247	139.7
[M]-	195.08357	139.7

Literature stripe

literature stripe

Patent stripe

patents stripe