CID 5559209

Brn 5943106

Structural Information

Molecular Formula

C₈H₇ClFN₃S

SMILES

C1=CC(=C(C(=C1)Cl)/C=N\NC(=S)N)F

InChI

InChI=1S/C8H7ClFN3S/c9-6-2-1-3-7(10)5(6)4-12-13-8(11)14/h1-4H,(H3,11,13,14)/b12-4-

InChIKey

BPQDBWYSKJBEOP-QCDXTXTGSA-N

Compound name

[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]thiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 231.00333 Da
Monoisotopic Mass: 1.9
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]+	232.01061	145.0
[M+Na]+	253.99255	153.7
[M-H]-	229.99605	148.6
[M+NH4]+	249.03715	164.1
[M+K]+	269.96649	148.1
[M+H-H2O]+	214.00059	138.5
[M+HCOO]-	276.00153	161.9
[M+CH3COO]-	290.01718	195.3
[M+Na-2H]-	251.97800	147.3
[M]+	231.00278	144.7
[M]-	231.00388	144.7

Literature stripe

literature stripe

Patent stripe

patents stripe