CID 3005545

1-[2-(cyclohexen-1-yl)ethyl]-3-(7-methyl-1,3-benzothiazol-2-yl)thiourea

Structural Information

Molecular Formula
C17H21N3S2
SMILES
CC1=C2C(=CC=C1)N=C(S2)NC(=S)NCCC3=CCCCC3
InChI
InChI=1S/C17H21N3S2/c1-12-6-5-9-14-15(12)22-17(19-14)20-16(21)18-11-10-13-7-3-2-4-8-13/h5-7,9H,2-4,8,10-11H2,1H3,(H2,18,19,20,21)
InChIKey
CHPJTOUOBYETFC-UHFFFAOYSA-N
Compound name
1-[2-(cyclohexen-1-yl)ethyl]-3-(7-methyl-1,3-benzothiazol-2-yl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

331.11768 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.12496 171.8
[M+Na]+ 354.10690 178.9
[M-H]- 330.11040 177.4
[M+NH4]+ 349.15150 187.8
[M+K]+ 370.08084 171.7
[M+H-H2O]+ 314.11494 164.8
[M+HCOO]- 376.11588 183.9
[M+CH3COO]- 390.13153 181.8
[M+Na-2H]- 352.09235 173.0
[M]+ 331.11713 172.5
[M]- 331.11823 172.5
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

No patent data available for this compound.