CID 80509

6290-92-2

Structural Information

Molecular Formula

C₇H₁₆N₄S₂

SMILES

C(CCSC(=N)N)CCSC(=N)N

InChI

InChI=1S/C7H16N4S2/c8-6(9)12-4-2-1-3-5-13-7(10)11/h1-5H2,(H3,8,9)(H3,10,11)

InChIKey

XLBLCLRBVDWBFV-UHFFFAOYSA-N

Compound name

5-carbamimidoylsulfanylpentyl carbamimidothioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 220.08163 Da
Monoisotopic Mass: 1.2
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]+	221.08891	145.5
[M+Na]+	243.07085	148.4
[M-H]-	219.07435	143.3
[M+NH4]+	238.11545	161.9
[M+K]+	259.04479	143.2
[M+H-H2O]+	203.07889	137.8
[M+HCOO]-	265.07983	157.4
[M+CH3COO]-	279.09548	195.9
[M+Na-2H]-	241.05630	144.0
[M]+	220.08108	141.2
[M]-	220.08218	141.2

Literature stripe

literature stripe

Patent stripe

patents stripe