CID 352218

2,2-pentamethylenebenzothiazoline

Structural Information

Molecular Formula
C12H15NS
SMILES
C1CCC2(CC1)NC3=CC=CC=C3S2
InChI
InChI=1S/C12H15NS/c1-4-8-12(9-5-1)13-10-6-2-3-7-11(10)14-12/h2-3,6-7,13H,1,4-5,8-9H2
InChIKey
KFQBMGYBVHJESL-UHFFFAOYSA-N
Compound name
spiro[3H-1,3-benzothiazole-2,1'-cyclohexane]
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

205.09251 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 206.09979 144.1
[M+Na]+ 228.08173 151.0
[M-H]- 204.08523 147.3
[M+NH4]+ 223.12633 166.6
[M+K]+ 244.05567 146.3
[M+H-H2O]+ 188.08977 138.1
[M+HCOO]- 250.09071 156.5
[M+CH3COO]- 264.10636 155.7
[M+Na-2H]- 226.06718 147.9
[M]+ 205.09196 138.9
[M]- 205.09306 138.9
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.