CID 211738

Brn 2219582

Structural Information

Molecular Formula

C₁₀H₈Cl₂N₂O₂S

SMILES

COC1=CC(=C(C=C1NC(=O)CCl)Cl)SC#N

InChI

InChI=1S/C10H8Cl2N2O2S/c1-16-8-3-9(17-5-13)6(12)2-7(8)14-10(15)4-11/h2-3H,4H2,1H3,(H,14,15)

InChIKey

YTSXPYFVTVGBFK-UHFFFAOYSA-N

Compound name

[2-chloro-4-[(2-chloroacetyl)amino]-5-methoxyphenyl] thiocyanate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 289.96835 Da
Monoisotopic Mass: 2.9
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]+	290.975626	161.6
[M+Na]+	312.957568	173.4
[M-H]-	288.961074	165.7
[M+NH4]+	308.002173	177.8
[M+K]+	328.931508	168.0
[M+H-H2O]+	272.965610	151.6
[M+HCOO]-	334.966551	169.3
[M+CH3COO]-	348.982201	209.5
[M+Na-2H]-	310.943016	162.3
[M]+	289.96780142	163.1
[M]-	289.96889858	163.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.