CID 82645

10465-18-6

Structural Information

Molecular Formula

C₁₀H₁₄N₄S₂

SMILES

C1=CC(=CC=C1CSC(=N)N)CSC(=N)N

InChI

InChI=1S/C10H14N4S2/c11-9(12)15-5-7-1-2-8(4-3-7)6-16-10(13)14/h1-4H,5-6H2,(H3,11,12)(H3,13,14)

InChIKey

PWMGHDCLHPWGBX-UHFFFAOYSA-N

Compound name

[4-(carbamimidoylsulfanylmethyl)phenyl]methyl carbamimidothioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 8
Patents: 254.066 Da
Monoisotopic Mass: 1.4
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]+	255.07328	152.2
[M+Na]+	277.05522	156.6
[M-H]-	253.05872	153.6
[M+NH4]+	272.09982	167.6
[M+K]+	293.02916	150.0
[M+H-H2O]+	237.06326	144.5
[M+HCOO]-	299.06420	165.4
[M+CH3COO]-	313.07985	201.4
[M+Na-2H]-	275.04067	152.1
[M]+	254.06545	147.6
[M]-	254.06655	147.6

Literature stripe

literature stripe

Patent stripe

patents stripe