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

literature stripe

Patent stripe

patents stripe