CID 92681

57135-68-9

Structural Information

Molecular Formula

C₇H₃ClN₂O₂S

SMILES

C1=CC(=C(C=C1[N+](=O)[O-])N=C=S)Cl

InChI

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

InChIKey

QSSZYQDXSYYXKK-UHFFFAOYSA-N

Compound name

1-chloro-2-isothiocyanato-4-nitrobenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 14
Patents: 213.96037 Da
Monoisotopic Mass: 3.9
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]+	214.96765	139.4
[M+Na]+	236.94959	148.5
[M-H]-	212.95309	144.9
[M+NH4]+	231.99419	159.0
[M+K]+	252.92353	140.1
[M+H-H2O]+	196.95763	139.0
[M+HCOO]-	258.95857	158.4
[M+CH3COO]-	272.97422	181.3
[M+Na-2H]-	234.93504	145.0
[M]+	213.95982	141.2
[M]-	213.96092	141.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe