CID 53493223

186204-37-5

Structural Information

Molecular Formula
C19H26N3S
SMILES
C1CCC2C[N+]3(CCN(CC3)C4=NSC5=CC=CC=C54)CC2C1
InChI
InChI=1S/C19H26N3S/c1-2-6-16-14-22(13-15(16)5-1)11-9-21(10-12-22)19-17-7-3-4-8-18(17)23-20-19/h3-4,7-8,15-16H,1-2,5-6,9-14H2/q+1
InChIKey
JSESYQAOCIUYJH-UHFFFAOYSA-N
Compound name
3-spiro[1,3,3a,4,5,6,7,7a-octahydroisoindol-2-ium-2,4'-1,4-diazinan-4-ium]-1'-yl-1,2-benzothiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

51
Patents

328.18475 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.19203 171.3
[M+Na]+ 351.17397 185.6
[M+NH4]+ 346.21857 184.6
[M+K]+ 367.14791 177.0
[M-H]- 327.17747 178.3
[M+Na-2H]- 349.15942 179.2
[M]+ 328.18420 176.4
[M]- 328.18530 176.4
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

patents stripe