CID 3005543

Schembl6953082

Structural Information

Molecular Formula
C16H19N3S2
SMILES
C1CCC(=CC1)CCNC(=S)NC2=NC3=CC=CC=C3S2
InChI
InChI=1S/C16H19N3S2/c20-15(17-11-10-12-6-2-1-3-7-12)19-16-18-13-8-4-5-9-14(13)21-16/h4-6,8-9H,1-3,7,10-11H2,(H2,17,18,19,20)
InChIKey
LYLGWIWUKSXLNR-UHFFFAOYSA-N
Compound name
1-(1,3-benzothiazol-2-yl)-3-[2-(cyclohexen-1-yl)ethyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

9
Patents

317.10205 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.10933 166.9
[M+Na]+ 340.09127 173.7
[M-H]- 316.09477 172.3
[M+NH4]+ 335.13587 183.2
[M+K]+ 356.06521 166.8
[M+H-H2O]+ 300.09931 159.9
[M+HCOO]- 362.10025 179.5
[M+CH3COO]- 376.11590 177.1
[M+Na-2H]- 338.07672 169.3
[M]+ 317.10150 166.9
[M]- 317.10260 166.9
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.