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 170.7
[M+Na]+ 323.01470 180.5
[M-H]- 299.01820 174.2
[M+NH4]+ 318.05930 186.4
[M+K]+ 338.98864 174.0
[M+H-H2O]+ 283.02274 160.4
[M+HCOO]- 345.02368 175.3
[M+CH3COO]- 359.03933 213.6
[M+Na-2H]- 321.00015 168.3
[M]+ 300.02493 169.3
[M]- 300.02603 169.3
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

patents stripe