CID 3005546

1-[2-(cyclohexen-1-yl)ethyl]-3-(6-methoxy-1,3-benzothiazol-2-yl)thiourea

Structural Information

Molecular Formula
C17H21N3OS2
SMILES
COC1=CC2=C(C=C1)N=C(S2)NC(=S)NCCC3=CCCCC3
InChI
InChI=1S/C17H21N3OS2/c1-21-13-7-8-14-15(11-13)23-17(19-14)20-16(22)18-10-9-12-5-3-2-4-6-12/h5,7-8,11H,2-4,6,9-10H2,1H3,(H2,18,19,20,22)
InChIKey
RJWDCHHQKFYPQB-UHFFFAOYSA-N
Compound name
1-[2-(cyclohexen-1-yl)ethyl]-3-(6-methoxy-1,3-benzothiazol-2-yl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

347.1126 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.11988 175.2
[M+Na]+ 370.10182 181.9
[M-H]- 346.10532 180.7
[M+NH4]+ 365.14642 190.4
[M+K]+ 386.07576 175.3
[M+H-H2O]+ 330.10986 168.0
[M+HCOO]- 392.11080 187.5
[M+CH3COO]- 406.12645 185.0
[M+Na-2H]- 368.08727 176.7
[M]+ 347.11205 177.2
[M]- 347.11315 177.2
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.