CID 201774

Thiocyanic acid, 4-chloro-2-nitrophenyl ester

Structural Information

Molecular Formula

C₇H₃ClN₂O₂S

SMILES

C1=CC(=C(C=C1Cl)[N+](=O)[O-])SC#N

InChI

InChI=1S/C7H3ClN2O2S/c8-5-1-2-7(13-4-9)6(3-5)10(11)12/h1-3H

InChIKey

BLMPTCDTQNCFJU-UHFFFAOYSA-N

Compound name

(4-chloro-2-nitrophenyl) thiocyanate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 213.96037 Da
Monoisotopic Mass: 2.8
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]+	214.967646	148.2
[M+Na]+	236.949588	159.2
[M-H]-	212.953094	152.4
[M+NH4]+	231.994193	165.7
[M+K]+	252.923528	151.5
[M+H-H2O]+	196.957630	141.4
[M+HCOO]-	258.958571	161.3
[M+CH3COO]-	272.974221	190.4
[M+Na-2H]-	234.935036	152.1
[M]+	213.95982142	145.2
[M]-	213.96091858	145.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.