CID 3038083

17073-16-4

Structural Information

Molecular Formula

C₁₀H₁₀Cl₂N₂S

SMILES

C=CCNC(=S)NC1=C(C=CC(=C1)Cl)Cl

InChI

InChI=1S/C10H10Cl2N2S/c1-2-5-13-10(15)14-9-6-7(11)3-4-8(9)12/h2-4,6H,1,5H2,(H2,13,14,15)

InChIKey

NVWQXGOPUASPAE-UHFFFAOYSA-N

Compound name

1-(2,5-dichlorophenyl)-3-prop-2-enylthiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 259.99417 Da
Monoisotopic Mass: 3.3
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]+	261.00145	154.0
[M+Na]+	282.98339	162.4
[M-H]-	258.98689	157.3
[M+NH4]+	278.02799	172.4
[M+K]+	298.95733	155.1
[M+H-H2O]+	242.99143	149.9
[M+HCOO]-	304.99237	164.4
[M+CH3COO]-	319.00802	196.2
[M+Na-2H]-	280.96884	155.2
[M]+	259.99362	156.3
[M]-	259.99472	156.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe