CID 58097943

186204-37-5

Structural Information

Molecular Formula
C19H26N3S
SMILES
C1CC[C@H]2C[N+]3(CCN(CC3)C4=NSC5=CC=CC=C54)C[C@@H]2C1
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/t15-,16-/m0/s1
InChIKey
JSESYQAOCIUYJH-HOTGVXAUSA-N
Compound name
3-[(3aR,7aR)-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

27
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 176.1
[M+Na]+ 351.17397 182.5
[M-H]- 327.17747 181.9
[M+NH4]+ 346.21857 194.0
[M+K]+ 367.14791 171.1
[M+H-H2O]+ 311.18201 169.2
[M+HCOO]- 373.18295 184.0
[M+CH3COO]- 387.19860 184.9
[M+Na-2H]- 349.15942 177.1
[M]+ 328.18420 169.5
[M]- 328.18530 169.5
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