CID 15325

2,4-dinitrophenyl thiocyanate

Structural Information

Molecular Formula

C₇H₃N₃O₄S

SMILES

C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])SC#N

InChI

InChI=1S/C7H3N3O4S/c8-4-15-7-2-1-5(9(11)12)3-6(7)10(13)14/h1-3H

InChIKey

XQDQRCRASHAZBA-UHFFFAOYSA-N

Compound name

(2,4-dinitrophenyl) thiocyanate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 47
References: 1082
Patents: 224.98442 Da
Monoisotopic Mass: 2.0
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]+	225.99170	142.3
[M+Na]+	247.97364	154.2
[M+NH4]+	243.01824	146.6
[M+K]+	263.94758	149.2
[M-H]-	223.97714	139.1
[M+Na-2H]-	245.95909	145.2
[M]+	224.98387	142.4
[M]-	224.98497	142.4

Literature stripe

literature stripe

Patent stripe

patents stripe