CID 3003028

Chembl146770

Structural Information

Molecular Formula
C12H17N3S2
SMILES
C1CCC(=CC1)CCNC(=S)NC2=NC=CS2
InChI
InChI=1S/C12H17N3S2/c16-11(15-12-14-8-9-17-12)13-7-6-10-4-2-1-3-5-10/h4,8-9H,1-3,5-7H2,(H2,13,14,15,16)
InChIKey
JEEQHOFOHFXNGK-UHFFFAOYSA-N
Compound name
1-[2-(cyclohexen-1-yl)ethyl]-3-(1,3-thiazol-2-yl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

12
Patents

267.0864 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.09368 156.9
[M+Na]+ 290.07562 161.9
[M-H]- 266.07912 161.2
[M+NH4]+ 285.12022 173.8
[M+K]+ 306.04956 156.5
[M+H-H2O]+ 250.08366 149.5
[M+HCOO]- 312.08460 169.2
[M+CH3COO]- 326.10025 167.1
[M+Na-2H]- 288.06107 157.0
[M]+ 267.08585 154.5
[M]- 267.08695 154.5
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