CID 2803648

Ikix1

Structural Information

Molecular Formula

C₁₀H₈Cl₂N₄OS

SMILES

C1=CC(=C(C=C1NC(=S)NNC(=O)CC#N)Cl)Cl

InChI

InChI=1S/C10H8Cl2N4OS/c11-7-2-1-6(5-8(7)12)14-10(18)16-15-9(17)3-4-13/h1-2,5H,3H2,(H,15,17)(H2,14,16,18)

InChIKey

XKQJVBSDCOCZFV-UHFFFAOYSA-N

Compound name

1-[(2-cyanoacetyl)amino]-3-(3,4-dichlorophenyl)thiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 9
Patents: 301.97958 Da
Monoisotopic Mass: 2.1
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]+	302.98686	161.9
[M+Na]+	324.96880	171.3
[M+NH4]+	320.01340	165.7
[M+K]+	340.94274	160.9
[M-H]-	300.97230	157.1
[M+Na-2H]-	322.95425	164.2
[M]+	301.97903	161.6
[M]-	301.98013	161.6

Literature stripe

literature stripe

Patent stripe

patents stripe