CID 3002862

1-[2-(4-chlorophenyl)ethyl]-3-thiazol-2-yl-thiourea

Structural Information

Molecular Formula
C12H12ClN3S2
SMILES
C1=CC(=CC=C1CCNC(=S)NC2=NC=CS2)Cl
InChI
InChI=1S/C12H12ClN3S2/c13-10-3-1-9(2-4-10)5-6-14-11(17)16-12-15-7-8-18-12/h1-4,7-8H,5-6H2,(H2,14,15,16,17)
InChIKey
KQMLTVMDJDQDPR-UHFFFAOYSA-N
Compound name
1-[2-(4-chlorophenyl)ethyl]-3-(1,3-thiazol-2-yl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

297.0161 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.02338 162.3
[M+Na]+ 320.00532 170.7
[M-H]- 296.00882 167.8
[M+NH4]+ 315.04992 179.3
[M+K]+ 335.97926 163.2
[M+H-H2O]+ 280.01336 155.9
[M+HCOO]- 342.01430 172.7
[M+CH3COO]- 356.02995 173.4
[M+Na-2H]- 317.99077 162.9
[M]+ 297.01555 164.7
[M]- 297.01665 164.7
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