CID 3057106

73953-75-0

Structural Information

Molecular Formula
C13H14Cl2N2S
SMILES
CC(C)N(CC#C)C(=S)NC1=CC(=C(C=C1)Cl)Cl
InChI
InChI=1S/C13H14Cl2N2S/c1-4-7-17(9(2)3)13(18)16-10-5-6-11(14)12(15)8-10/h1,5-6,8-9H,7H2,2-3H3,(H,16,18)
InChIKey
KFXDICONTYHPTL-UHFFFAOYSA-N
Compound name
3-(3,4-dichlorophenyl)-1-propan-2-yl-1-prop-2-ynylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

300.02548 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.03276 160.5
[M+Na]+ 323.01470 171.8
[M+NH4]+ 318.05930 165.6
[M+K]+ 338.98864 160.6
[M-H]- 299.01820 155.8
[M+Na-2H]- 321.00015 163.2
[M]+ 300.02493 160.9
[M]- 300.02603 160.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.