CID 25108315

1062158-66-0

Structural Information

Molecular Formula
C20H28NS
SMILES
CC(C)C1=C(C(=CC=C1)C(C)C)[N+]2=CSC3=C2CCCCC3
InChI
InChI=1S/C20H28NS/c1-14(2)16-9-8-10-17(15(3)4)20(16)21-13-22-19-12-7-5-6-11-18(19)21/h8-10,13-15H,5-7,11-12H2,1-4H3/q+1
InChIKey
XRZSJHYXCRWPRI-UHFFFAOYSA-N
Compound name
3-[2,6-di(propan-2-yl)phenyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-3-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

314.19424 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.20152 178.0
[M+Na]+ 337.18346 181.9
[M-H]- 313.18696 185.0
[M+NH4]+ 332.22806 193.4
[M+K]+ 353.15740 176.0
[M+H-H2O]+ 297.19150 174.0
[M+HCOO]- 359.19244 189.1
[M+CH3COO]- 373.20809 203.4
[M+Na-2H]- 335.16891 175.9
[M]+ 314.19369 174.1
[M]- 314.19479 174.1
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