CID 2817763

Pr-619

Structural Information

Molecular Formula

C₇H₅N₅S₂

SMILES

C1=C(C(=NC(=C1SC#N)N)N)SC#N

InChI

InChI=1S/C7H5N5S2/c8-2-13-4-1-5(14-3-9)7(11)12-6(4)10/h1H,(H4,10,11,12)

InChIKey

ZXOBLNBVNROVLC-UHFFFAOYSA-N

Compound name

(2,6-diamino-5-thiocyanatopyridin-3-yl) thiocyanate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 34
References: 47
Patents: 222.99864 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]+	224.00592	157.6
[M+Na]+	245.98786	164.6
[M+NH4]+	241.03246	158.4
[M+K]+	261.96180	153.9
[M-H]-	221.99136	148.6
[M+Na-2H]-	243.97331	156.8
[M]+	222.99809	155.2
[M]-	222.99919	155.2

Literature stripe

literature stripe

Patent stripe

patents stripe